The 4 th International Conference on Molecular Simulation

The 4th International Conference on Molecular Simulation Conference Booklet October 23-26, 2016 Shanghai Jiao Tong University & Crowne Plaza Shangha...
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The 4th International Conference on Molecular Simulation

Conference Booklet

October 23-26, 2016 Shanghai Jiao Tong University & Crowne Plaza Shanghai Shanghai, China

Contents Preface

1

Committee Members

2

Important Information

3

Venues & Transportation

5

Floor Guide

8

Program of Events

11

Reactive Force Fields Workshop

39

Excursion Guide

40

Preface On behalf of the organizing committee, I sincerely welcome you to the 4th International Conference on Molecular Simulation (ICMS 2016). In the beautiful autumn of Shanghai, we will convene once again this year from October 23rd – 26th. Over the past few decades, molecular simulation has gradually developed into an essential tool that is widely applied in diverse fields including materials science, chemical engineering, biochemistry, electronics and atmospheric science. In 1994, ICMS was hosted for the first time by the Molecular Simulation Society of Japan at Fukui Prefectural University. The number of participants grew with the second and third iterations, in 2004 and 2013. Due to a rapidly increasing interest in molecular simulations from many Asian universities, institutes and enterprises, an urgent need has emerged for a regular international conference focusing on molecular simulations hosted in Asian countries. ICMS 2016 marks a step moving forward in this direction. For the first time, ICMS will be hosted outside of Japan and expanded into a major international conference. At the time of preparing this letter, the conference has over 450 registered participants and more than 300 oral and poster presentations from 21 countries and regions. The conference is organized into five parallel sessions and six main themes. It is generously being supported by governmental and industrial organizations. We hope that ICMS 2016 will provide an excellent platform to exchange ideas, facilitate collaborations, and promote advances to science and technology related to molecular simulations. With your most kind support, we aspire to make ICMS 2016 successful. Shanghai is a major cosmopolitan center in China with a history of international collaboration. October is a beautiful and comfortable season to visit the city. We have a very compact schedule for the meeting, but still hope that you have the time to relax and enjoy your visit. For more information about the conference please refer to this booklet. If you have any questions or need any assistance, please do not hesitate to contact anyone from the organizing team. We wish that you have a great visit to Shanghai! Sincerely,

Sun Huai, Prof. Dr. Shanghai Jiao Tong University Chairman of Organizing Committee, ICMS 2016

Committee Members Conference Chairmen Wang, Wenchuan

Xu, Xiaojie

Scientific Advisory Committee Chen, Kaixian Chen, Nanxian Fang, Weihai Frenkel, Daan Goddard, William Gubbins, Keith Gumbsch, Peter Hu, Ying

Li, Shutang Li, Jinghai Okazaki, Susumu Tanaka, Hideki Wang, Chongyu Wu, Yundong Yang, Junlin

Organizing Committee Sun, Huai (Chairman) Gale, Julian Gao, Jiali Gao, Yiqin Han, Sang Soo Hou, Tingjun Hu, Wenbing Jiang, Jianwen Jiang, Hualiang Jin, Zhaohui Kuo, Jer-Lai Li, Xiaoxia

Liu, Yi Matsubayashi, Nobuyuki Morita, Akihiro Reimers, Jeffrey R Shinoda, Wataru Sugita, Yuji Tang, Ming Wei, Dongqing Yarovsky, Irene Yasuoka, Kenji Yuan, Xuefeng Zhao, Yi-Lei

Li, Youyong Liu, Honglai

Zhao, Jijun Zhu, Weiliang

2

Important Information Presentations Lectures & Oral Presentations •

Please copy your presentation files to the computer assigned to your presentation room prior to the start of the session. Be sure to keep a personal backup of your presentation in the event of an emergency.



If your personal computer will be used for your presentation, please check that you can successfully connect to the projector screen during the coffee break.



The projector uses standard VGA input, if you use a computer with a different video format, please use an adapter that enables VGA-connection.



If any technical problems arise, please contact the conference staff.

Posters •

Poster presentations are arranged along with the welcome reception in the Yin Xin Ballroom on the 4th floor of the Crowne Plaza hotel.



The display board for each poster is designed to match the dimensions of 120 cm (height) by 90 cm (width).



Posters should be put on display at 4pm on October 24th prior to the session and must be removed from the boards after the session is closed.



Please refer to the poster session in the program for the location of your poster

Daily Lunch Lunch Buffet •

The buffet is located on the 4th floor of the Crowne Plaza hotel.



Please use the lunch tickets provided in the conference package for admittance to the buffet.

Canteen Lunch (if requested upon registration) •

Meals are arranged at the student canteen of the Xuhui campus of SJTU.



Please refer to the map of Xuhui campus, SJTU in this booklet.



Please use the canteen vouchers provided with your conference package.

Dinner Banquet •

The banquet will be held in the Yin Xin Ballroom on the 4th floor of Crowne Plaza hotel. Please use the banquet ticket included in the conference package.



If you need to purchase additional tickets, please contact conference staff.

3

Important Information Tips

Emergency calls



Tap water is not drinkable in China.



Please yield to vehicles in streets and crosswalks.



Tissue paper is not always available in restaurants.

 Police  Medical  Fire

110 120 119

Taxi Shanghai’s taxi fare is based on the time of day and distance travelled. Please note fares may be higher due to heavy traffic. Only cash (Chinese yuan¥or RMB) is accepted by taxis. • Only use a licensed taxi for your safety.

Distance

5:00-23:00

23:00-5:00

Minimum fare (10 km

¥3.60/km

¥4.70/km

• Record the license plate number of the taxi in case of any complaints • A typical licensed taxi is shown in pictures.

Exchange Rates •

Licensed currency exchange is provided in the stores and banks with the logo on right.



Exchange rates between Chinese Yuan and some currencies are tabulated as below.

Per 100 units of foreign currency to buy Chinese Yuan 100 US Dollar

673.100¥

100 JP Yen

6.477¥

100 Euro

741.218¥

1000 Pound Sterling

820.754¥

100 AU Dollar

508.520¥

100 Korean Won

0.5989¥

4

Venues & Transportation ICMS-2016 will take place at the Crowne Plaza Shanghai Hotel and Shanghai Jiao Tong University, Xuhui Campus. Both are located in Xujiahui district, one of the major commercial centers in Shanghai.

Map of central Shanghai

People’s Square the Hongqiao Airport Bund Hongqiao Railway station

Lujiazui

Disneyland

13Km

Xujiahui

Pudong Intl’ Airport

Metro Station Crowne Plaza

Shanghao Jiao Tong Univ.

Crowne Plaza Shanghai Hotel is located within 15 minutes walking distance to Xujiahui. The closest subway station is a three minute walk from the conference venues.

From Pudong Airport Distance: 48 kilometers Taxi cost RMB 170 (USD 25) Metro cost RMB 7 (USD 1)

Xujiahui Map of Xujiahui

From Hongqiao Airport Distance: 13 kilometers Taxi cost RMB 45 (USD 7) Metro cost RMB 4 (USD 0.6)

5

Venues & Transportation Taking the Metro to the conference Shanghai metro is the convenient way to visit everywhere of the city. The metro is highly visible by its iconic logos (right). Please visit http://service.shmetro.com/en/ for more details. The closest metro stations to Crown Plaza and SJTU Xuhui Campus are • Jiao Tong University (SJTU) Lines 10 & 11 • Xujiahui Station Lines 1, 9 & 11 1. Shanghai Pudong Intl’ Airport to Jiao Tong University Station Pudong Intl’ Airport

Line 2

East Nanjing Road Station Transferring to Line 10

Line 10 SJTU Station

2. Hongqiao Intl’ Airport to Jiao Tong University Station There are two metro terminals in Hongqiao Airport. Hongqiao Airport Terminal 1 Station Hongqiao Airport Terminal 2 Station

Line 10 SJTU Station

Line 10 SJTU Station

3. Hongqiao Railway Station to Jiao Tong University Station

Hongqiao Railway Station

Line 10 SJTU Station

4. Jiao Tong University to Xujiahui Station SJTU Station Transferring to Line 11

Line 11 Xujiahui Station

6

ICMS Venue

Crown Plaza Shanghai

SJTU Gate

Opening Ceremony

Wen Zhi Auditorium

Canteen Food

Conference Photo

SJTU Gate

Faculty club

Suites Shanghai

Venues & Transportation

7

Floor Guide – 2nd floor Jin Jue Ballroom 1

Jin Jue Ballroom 2

Crowne Plaza Hotel Floor Map

2nd floor Date

Room

Event

Oct 25-26

Jin Jue Ballroom 1&2

Plenary Lectures

Oct 24-26

Jin Jue Ballroom 1

Soft Matter

Oct 24-26

Jin Jue Ballroom 2

Solids & Nanotechnology

Oct 24-26

Amber Room

Theory & Methodology

Oct 24

Ruby Room

Industrial Applications

Oct 25-26

Ruby Room

Young Scientist Forum

Oct 25-26

Amber Room

Workshop

8

Floor Guide – 3rd floor

Crowne Plaza Hotel Floor Map

3rd floor Date

Room

Event

Oct 24-26

Opal Room

Biology & Pharmaceuticals

9

Floor Guide – 4th floor

Yin Xing Ballroom

Crowne Plaza Hotel Floor Map

4th floor Date

Room

Event

Oct 24

Yin Xin Ballroom

Reception & Poster Session

Oct 24-26

Yin Xin Ballroom

Buffet Lunch

Oct 26

Yin Xin Ballroom

Conference Banquet

10

Program of Events Date 10/23

10/24

Time PM

12:00-20:00

Conference Registration

AM

8:30-8:45 8:45-11:50

PM

13:30-18:00

EV

18:30-20:30 8:30-10:30

EV

18:30-20:00

AM

8:30-12:20

Opening Ceremony Plenary Lectures (1) Theory & Methodology (1) Soft Matter (1) Solids & Nanotechnology (1) Biological & Pharmaceutical Systems (1) Industrial Applications Reception and Posters Plenary Lectures (2) Theory & Methodology (2) Soft Matter (2) Solids & Nanotechnology (2) Biological & Pharmaceutical Systems (2) Young Scientist Forum (1) Workshop by Dell Theory & Methodology (3) Soft Matter (3) Solids & Nanotechnology (3) Biological & Pharmaceutical Systems (3) Young Scientist Forum (2) Workshop by Intel Theory & Methodology (4) Soft Matter (4) Solids & Nanotechnology (4)

13:00-14:00 14:00-17:40 17:40-18:00 18:30-20:30 8:30-17:30

Biological & Pharmaceutical Systems (4) Young Scientist Forum (3) Workshop by Unis Huashan Plenary Lectures (3) Closing Ceremony Conference Banquet Workshop on Reactive Force Fields

AM

10/25

10:50-12:20

12:30-14:00 PM

14:00-18:10

10/26 PM

10/27

Event

EV AM&PM

Page

Venue Crowne Plaza

12 12 13 14 15 16 17 18 26 26 26 27 27 27 28 28 29 30 31 32 33 33 34 35 36 37 38 38 38 38 39

SJTU

Crowne Plaza

SJTU

11

Program of Events 4th International Conference on Molecular Simulation (ICMS 2016) Abbreviations: L - Plenary Lecture, K - Keynote, I - Invited, O - Oral, S - Student, P – Poster Talk duration: Plenary Lecture 40 mins, Keynote 30 mins Invited 20 mins, Oral 20 mins, Student 15 mins Underline indicates the presenter in case of multiple authors.

Sunday, 23 Oct. Afternoon 12:00-18:00, Conference Registration, Crowne Plaza -----------------------------------------------------------------------------------------------------------------------------------

Monday, 24 Oct. Morning

8:30-8:45, Opening Ceremony, Wen Zhi Auditorium, SJTU Chairman: Huai Sun Welcome Address Vice-President, Shanghai Jiao Tong University Opening Address Wenchuan Wang, Co-Chairman of ICMS-2106

8:45-11:50 , Plenary Lectures (1), Wen Zhi Auditorium, SJTU Chairman: Huai Sun 8:45

L01

First-principles based multiscale multi-paradigm methods with applications to complex materials and processes William A. Goddard, III California Institute of Technology

9:25

L02

Chemical reaction mechanisms in solutions studied by enhanced sampling molecular dynamics simulations Jun Zhang, Zhen Zhang, Yi I. Yang, Yi Qin Gao Peking University

10:05-10:30 Photographs and Break Chairman: Yuko Okamoto 10:30 L03 Numerical design of pathways for addressable self-assembly Daan Frenkel*, Aleks Reinhardt, William M. Jacobs University of Cambridge 11:10

L04

All-atomistic molecular dynamics study of the interaction between poliovirus capsid and its receptor K. Fujimoto, K. Mizutani, Y. Endoh, H. Kojima, A. Yamada, Y. Andoh, N. Yoshii, W. Shinoda, A. Nakagawa, Susumu Okazaki Nagoya University

12

Program of Events Monday, 24 Oct. Afternoon 13:30-18:00, Theory & Methodology (1), Amber Room Chairman: Roland Faller Automated reaction pathway sampling using stochastic surface walking method for 13:30 1K01 predicting chemical reactions Zhipan Liu Fudan University Revealing high temperature reaction evolution with large scale ReaxFF molecular 14:00 1I01 dynamics Xiaoxia Li*, Mo Zheng, Li Guo, Fengguan Nie Institute of Process Engineering, CAS Reactive molecular dynamics study of dissolution processes in alkaline and acid 14:20 1I02 treatment of zeolite Dong Zhai, Yi Liu*, Liang Zhao, Jing Zhang, Jingcheng Xu, Baojian Shen, Jinsen Gao Shanghai University Applying RPMD to investigate chemical reactions 14:40 1O01 Yongle Li Shanghai University A theory of diffusion controlled reactions in polyatomic molecule system 15:00 1O02 Kento Kasahara, Hirofumi Sato* Kyoto university Movable type method applied to the biomolecule study 15:20 1O03 Zheng Zheng, Kenneth M. Merz Jr.* Michigan State University Coffee Break 15:40 Chairman: Zhipan Liu Multiresolution study of protein transport in realistically confined geometries by 16:00 1I03 combination of MD and lattice boltzmann Vincent Ustach, Roland Faller* UC Davis New methods for construction of coarse-grained sites of large biomolecules 16:20 1I04 Min Li, John Z. H. Zhang, Fei Xia* East China Normal University Reliable computational design of biological-inorganic materials to the large 16:40 1I05 nanometer scale using INTERFACE-FF Hendrik Heinz University of Colorado Boulder Coarse-grained modeling of small-angle X-ray scattering intensity 17:00 1I06 Dudu Tong, Lanyuan Lu* Nanyang Technological University Density functional theory in classical explicit solvents 17:20 1I07 Hyung-Kyu Lim, Hankyul Lee, Hyungjun Kim* Korea Advanced Institute of Science and Technology Optimizing dissipative particle dynamics for large-scale simulations 17:40 1O04 Shun Xu, Zhong Jin, Jian Zhang, Yangang Wang, Xuebin Chi Computer Network Information Center, CAS

13

Program of Events 13:30-17:40, Soft Matter (1), Jin Jue Ballroom 1 Chairman: Zhenli Xu 13:30 2K01 Ion transport mechanism at liquid-liquid interfaces Nobuaki Kikkawa, Lingjian Wangr, Akihiro Morita* Tohoku University 14:00

2I01

Molecular simulations, experiments, and electronic structure comparisons of water and carbonate solvents for Li+ electrolytes Mangesh Chaudhari, Jijeesh R. Nair, Lawrence R. Pratt, Fernando A. Soto, Perla B. Balbuena, Susan B. Rempe

14:20

2I02

14:40

2I03

Sandia National Laboratories Thematic simulation platforms for nano materials design Kwang-Ryeol Lee Korea Institute of Science and Technology Adhesion between Al and epoxy resin: multi-thousand-atom dynamics simulation with electronic structure calculation Shuji Ogata Nagoya Institute of Technology

15:00

2I04

Microscopic structure of organic electrolyte interface by molecular dynamics and sum frequency generation spectroscopy Lin Wang, Qiling Peng, Shen Ye, Akihiro Morita Tohoku University

15:20

2O01

Grand canonical Monte Carlo simulation at constant electrode potential as a tool for investigation of the electrode slit pores Stanislaw Lamperski Adam Mickiewicz University of Poznan

15:40 Coffee Break Chairman: Akihiro Morita 16:00

2I05

16:20

2I06

16:40

2I07

17:00

2I08

Molecular dynamics simulations for dielectric effects in colloidal suspensions and nanoparticle self-assembly Zhenli Xu Shanghai Jiao Tong University Structure and dynamics of DNA-nanoparticle system Qiuyan Yu, Rong Wang Nanjing University Block copolymer derived metamaterials Kahyun Hur Korea Institute of Science and Technology Moderate point: balanced entropy and enthalpy contributions in soft matter Yanting Wang Institute of Theoretical Physics, CAS

17:20

2O02

Dynamics of humic acid-uranyl-CNT ternary system implicated by molecular dynamics simulations Tu Lan, Hui Wang, Jiali Liao, Yuanyou Yang, Zhifang Chai, Ning Liu, Dongqi Wang Institute of High Energy Physics, CAS

14

Program of Events 13:30-18:00, Solids & Nanotechnology (1), Jin Jue Ballroom 2 Chairman: Chun-Wei Pao 13:30

3K01

Discovery of optimal zeolites for challenging separations and chemical conversions through predictive materials modeling J. Ilja Siepmann University of Minnesota

3I01

Water desalination and biofuel dehydration through metal-organic framework and polymer membranes: atomistic simulations

14:20

3I02

Jianwen Jiang National University of Singapore Multiscale simulation and synthesis of porous nanostructured materials Dapeng Cao Beijing University of Chemical Technology

14:40

3I03

Computational simulations on metal organic frameworks and its applications on gas adsorption and storage

14:00

15:00

3I04

15:20

3I05

Li-Ming Yang Huazhong University of Science and Technology Biogas upgrading using single-walled carbon nanotubes by molecular simulation Tingting Yang, Linghong Lu*, Shanshan Wang, Wei Cao Nanjing Tech University High-throughput screening of metal-organic frameworks for CO2 capture Song Li*, Yongchul G. Chung, Randall Snurr Huazhong University of science and technology

Coffee Break 15:40 Chairman: Jianwen Jiang Ellipsoid-based coarse-grained model for nanomorphology of small molecule organic solar cells Pin-Hong Chen, Fang-Cheng Li, Cheng-Kuang Lee, Chun-Wei Pao*, Ching-I Huang Academia Sinica

16:00

3I06

16:20

3I07

Crossover from normal diffusion to single-file diffusion of particles in a one-dimensional channel: Lennard-Jones particles in zeolite zsm-22

16:40

3I08

A. V. Anil Kumar National Institute of Science Education and Research, Bhubaneswar, India Ligand number distribution in polymer-grafted nanoparticle systems Hong Liu*, Huan-Yu Zhao, Zhong-Yuan Lu, Florian Müller-Plathe Jilin University

17:00

3I09

Self-assembled structure and electrical property of nanocomposites: hybrid particlefield molecular dynamics simulation

17:20

3O01

17:40

3O02

Ying Zhao*, Giuseppe Milano, Bin Dong Dalian Nationalities University All-atom simulations of polymeric nanostructures in aqueous solution Andrew J. Christofferson*, Junling Guo, Frank Caruso, Irene Yarovsky RMIT University Modeling of gas phase nanoparticle synthesis Giovanni Barcaro, Susanna Monti, Luca Sementa, Vincenzo Carravetta* CNR-IPCF

15

Program of Events 13:30-18:00, Biological & Pharmaceutical Systems (1), Opal Room Chairman: Nobuyuki Matsubayashi 13:30

4K01

14:00

4I01

14:20

4I02

14:40

4I03

Free energy of adsorption of supported lipid bilayers from molecular dynamics simulation M. Schneemilch, Nick Quirke* Imperial College, London Understanding the self-assembly and phase behavior of skin lipids Clare McCabe Vanderbilt University Computational studies of peptide self-assembly and co-assembly Guanghong Wei Fudan University Modeling yeast organelle membranes and a curvature sensing peptide Viviana Monje-Galvan, Kyle Wildermuth, Jeffery B. Klauda* University of Maryland

Simulating biologically relevant membranes: tackling lipid diversity in bacterial membranes David Poger*, Bertrand Caron, Alan E. Mark The University of Queensland 15:20 4O02 Structural change of protein molecules in vivo: Peer from MD simulations Ying Ren Institute of Process Engineering, CAS 15:40 Coffee Break Chairman: Nick Quirke 15:00

4O01

16:00

4I04

Energy-correlation analysis of solvation effect through combination of MD simulation and solution theory Nobuyuki Matubayasi Osaka University

16:20

4I05

16:40

4I06

Enhanced conformational sampling methods for membrane protein folding and dynamics Yuji Sugita RIKEN Folding thermodynamics of Trp-cage miniprotein under thermal, chemical and mechanical perturbations Siddharth Goya, Aditya Chattopadhyay, U. Deva Priyakumar* International Institute of Information Technology

17:00

4I07

17:20

4I08

17:40

4O03

Parallel cascade selection molecular dynamics for efficient conformational sampling of biomolecular systems Akio Kitao The University of Tokyo Torsional correlations in proteins Shiyang Long, Pu Tian Jilin University Structure and dynamics of proteins in mass spectrometry Jinyu Li Fuzhou University

16

Program of Events 13:30-17:10, Industrial Applications, Ruby Room Chairman: Arun K Upadhyay

13:30

5K01

Multiscale Materials Modeling in an Industrial Environment Eduard Schreiner, P.J. in't Veld, M. Cetinkaya, H. Weiß, P. Deglmann BASF SE

14:00

5I01

Engineering molecular dynamics simulation: from reactions to reactors Ji Xu, Xiaoxia Li, Chaofeng Hou, Limin Wang, Guangzheng Zhou, Wei Ge*, Jinghai Li* Institute of Process Engineering, CAS

14:20

5I02

Computational molecular technology towards macroscopic chemical phenomena: molecular control of complex chemical reactions, stereospecificity and aggregate structures Masataka Nagaoka Nagoya University

14:40

5I03

Molecular design of chemical flooding systems for enhanced oil recovery assisted by molecular simulations Yange Sun, Hui Zhao, Quanhua Deng, Haoyang Sun, Xiaoqing Qi, Na Qi, Ying Li* Shandong University

15:00

5I04

Molecular modelling of polymers and nanocomposites Marc Meunier Dassault Systèmes Biovia Ltd.

15:20

Coffee Break Chairman: Eduard Schreiner 16:00 5K02 Computational chemistry in the design of consumer goods Peter Koenig*, Russell Devane, David Eike, Bruce Murch, Sumanth Jamadagni, Gabriela Schaefer Procter and Gamble

16:30

5I05

Molecular dynamics simulation study of supercapacitors based on room temperature ionic liquids Guang Feng*, Song Li, Peter T. Cummings, Nina Balke, Rui Qiao, Alexei A. Kornyshev Huazhong University of Science and Technology

16:50

5I06

A force field for HFO working fluids and its application to simulation studies on HFO1123 Gabriele Raabe

TU Braunschweig --------------------------------------------------------------------------------------------------------------------------------------

17

Program of Events Monday, 24 Oct. Evening 18:30-20:30, Reception and Poster Presentations, 4th floor, Yin Xing Ballroom

P001

A new quantum theory of atoms in molecules: atomic charges Dong-Xia Zhao, Zhong-Zhi Yang*

P002

Comparison of boundary corrections for metadynamics Yan Xiang, Huai Sun*

P003

Combined use of linear-combination-based isotropic periodic sum method and coarsegrained molecular dynamics simulations for zwitterionic lipid systems Kazuaki Z. Takahashi

P004

Molecular dynamics simulation of the effect of electric field on the structure of hydronium in one-dimensional fluorinated channel Yuechun Song, Zhao Liu, Shaomin Chen, Gaohong He, Ning Zhang*

P005

Chemical bonding in the all-metal aromatic [Sb3Au3Sb3]3- sandwich Xue-Rui You, Wen-Juan Tian, Rui Li, Lin-Yan Feng, Hua-Jin Zhai*

P006

Development of an empirical model to estimate three-body interaction energies in water clusters Xiao-Lei Li, Qiang Hao, Chang-Sheng Wang*

P007

Development and testing of a new polarizable force field on conformational energetics of glycine and alanine containing peptides Xiao-Wen Wang, Qiang Hao, Chang-Sheng Wang*

P008

Development of hybrid Monte Carlo algorithm to generate the multicanonical ensemble Tsugumichi Tagawa, S. Miura

P009

An attempt to estimate correct atomic pressure in the multiple time-step integration algorithm Yoshimichi Andoh*, N. Yoshii, A. Yamada, and S. Okazaki

P010

First-principles study on the phase transition temperature of rare-earth elements doped VO2 Lanli Chen, Yuanyuan Cui, Siqi Shi, Hongjie Luo, Yanfeng Gao*

P011

The physical properties of light and heavy water analyzed through 2PT model Li Yang

P012

How to train neural network potential?- case study on Si and Al2O3 Wonseok Jeong, Kyuhyun Lee, Seungwu Han

P013

String method combined with an integral equation theory of liquids for minimum free energy path in condensed phase processes Hiroshi Iwasaki, Y. Mizutani, S. Miura

P014

Active site opening mechanism in olefin polymerization reaction catalyzed by (pyridylamide)Hf(IV) complex Kentaro Matsumoto, K. S. Sandhya, M. Takayanagi, N. Koga, M. Nagaoka1

P015

Slip-spring dissipative-particle dynamics: A fast method for simulating entangled polymer dynamics in the melt and in solution Michael Langeloth, Yuichi Masubuchi, Jurek, Schneider, Michael Böhm, Florian Müller-Plathe

P016

MoSDeF: A general tool chain for screening of soft materials Christoph Klein, János Sallai, Trevor Jones, Lily WIlliams, Christopher R. Iacovella, Clare McCabe, Peter T. Cummings

18

Program of Events P017

Hard-sphere melting and crystallization with event-chain Monte Carlo Masaharu Isobe, Werner Krauth

P018

Dynamic network monitoring of protein monomer with GPU CUDA acceleration Yiming Tang

P019

Benchmark of comparative assessment of scoring functions Minyi Su, Yan Li, Renxiao Wang*

P020

A method to detect large fluctuations of diffusivity using single-particle trajectories Takuma Akimoto*, Eiji Yamamoto, Antreas C. Kalli, Kenji Yasuoka, Mark S. P. Sansom

P021

Exploring the potential energy surface of methanol clusters: an efficient two-stage clustering algorithm Po-Jen Hsu, Kun-Lin Ho, Sheng-Hsien Lin, Jer-Lai Kuo

P022

Gellan gum molecular conformations in aqueous solution predicted using molecular dynamics Liang Li, Huai Sun*

P023

Impact of fragrance molecules on the self-assembly of SDS – a coarse-grained molecular dynamics study Chunwei Yang, Huai Sun*

P024

Improved hardness tolerance of mixed anionic surfactants (sodium dodecyl sulfate and sodium dodecyl 6-benzene sulfonate) investigated by coarse-grained molecular dynamics simulation Zheng Gong, Huai Sun*

P025

Development of all-atom and coarse-grained force fields for polydimethylsiloxane Hao Huang, Huai Sun*

P026

Transport properties of ionic liquids predicted using molecular dynamics simulations Jie Ma, Fenglei Cao, Huai Sun*

P027

Lane formation dynamics of non-equilibrium self-driven particles Kosuke Ikeda, Kang Kim

P028

Molecular dynamics study on proton self-diffusion in Hyfion membrane: investigations from the point of view of hydrogen bonding Zhao Liu, Yuechun Song, Shaomin Chen, Gaohong He, Ning Zhang*

P029

Study of the interfacial molecular array behaviors in surfactant multiple compounds achieving ultra-low interfacial tension Hui Zhao, Yange Sun, Ying Li*

P030

Molecular dynamics simulation of time-resolved vibrational spectroscopy at air/water interface Tatsuya Ishiyama, Akihiro Morita

P031

Conformational transition in inclusion process of altro-cyclodextrins and its derivatives Tanfeng Zhao, Xueguang Shao, Wensheng Cai*

P032

Molecular dynamics study on recrystallization of water in solid polymer Nobuhiro Yasoshima, Makoto GEMMEI-IDE, and Tatsuya Ishiyama

19

Program of Events P033

Coarse-grained molecular dynamics simulation of colloidal nanoparticles in polymer electrolyte solutions Toshiki Mima, T. Kinjo, S. Yamakawa, R. Asahi

P034

Chiral ordering in supercooled liquid water Masakazu Matsumoto, Takuma Yagasaki, Hideki Tanaka

P035

Molecular dynamics simulation of a bouncing droplets on a solid surface Takahiro Koishi, Kenji Yasuoka, Xiao Cheng Zeng

P036

Elevation/depression mechanism of melting points of solid in nanoporous materials Toshihiro Kaneko

P037

The water flow through the polyamide reverse osmosis membranes: A non-equilibrium molecular dynamics study Yang Song, Fang Xu, Mingjie Wei, Yong Wang

P038

Self-assembly and viscosity behavior of Janus nanoparticles solution confined in nanotube Yusei Kobayashi, Noriyoshi Arai

P039

Molecular dynamics simulation of welding behavior in cross-linked polymer networks with thermally reversible bonds Yaguang Sun, Hua Yang, Yafang Guo

P040

Dissipative particle dynamics simulation for molecular motor model focus on binding affinity Masakazu Hojo*, Noriyoshi Arai

P041

Molecular dynamics study on fracture of polymer material Kazushi Fujimoto, Rajdeep Payal, Hiroo Nozaki, Tomonari Hattori, Masayuki Nakagaki, Shigeyoshi Sakaki, Wataru Shinoda, Susumu Okazaki*

P042

Folding equilibria of humic acid: a molecular dynamics simulation Tu Lan, Jiali Liao, Yuanyou Yang, Ning Liu*, Dongqi Wang*

P043

Multiscale simulation of polymer melt for large scale system Takahiro Murashima, Toshihiro Kawakatsu

P044

Potential energy landscapes of tetragonal pyramid molecules Yuichiro Yoshida, Hirofumi Sato, John W. R. Morgan, David J. Wales

P045

Simulation of pre-polymerization stage of bisphenol a imprinted membranes by molecular dynamic approach Afsoon Behradfar, Seyyed Abbas Mousavi*, Ali Nematollahzadeh

P046

Dissipative particle dynamics simulation for liquid-crystal-mediated self-assembly of surfactant solution confined in nanodroplet Takuya Inokuchi, Noriyoshi Arai

P047

Dissipative particle dynamics simulation for morphological behavior of triblock-type supramacromolecule model Yusuke Araki*, Noriyoshi Arai

P048

Dissipative particle dynamics simulation for the relaxation behavior of supramolecular network by telechelic ionomer Kohei Wakimoto*, Noriyoshi Arai, Hiroshi Sasaki

20

Program of Events P049

Replica exchange dissipative particle dynamics method on theadlike miceller aqueous solutions Yusei Kobayashi*, Kentaro Nomura, Kenji Yasuoka, Noriyoshi Arai

P050

Structural features of carbon dioxide absorbed potassium glycinate aqueous solution: a molecular dynamics study Shigeki Matsunaga

P051

Molecular dynamics simulation of self-aggregation behavior of macrocyclic aromatic conjugation system Zhou Qu, Jianhui Luo, Bin Ding, Baoliang Peng, Lanyan He, Xianqiong Tang, Yong Pei*

P052

Structure and Dissociation of Magnesium Ion Complexes in Mg(BH4)2, LiBH4-Ether Electrolyte Josh Deetz, Huai Sun*

P053

A theoretical study of isocyanic acid with hydrogen radical (HNCO+OH) catalyzed by Aux (x=0, 1, 3) cluster: dynamic characterization Hong-xia Liu, Zi-zhong Liu

P054

A three-dimensional (3D) realistic structure based finite element modeling (FEM) investigation of the quasi-static compressive deformation behavior of closed-cell aluminum foam Kai Zhu, Yanjin Xu*, Hongliang Hou, Tao Jing*

P055

Some insights into the self-assembly patterns of two diamine derivatives as low molecular mass organogelators from molecular dynamics Bing Zhang**, Kai-Xuan Zhou, Shu-Fan Mo, Zhou-Cheng Su, Li-Lin Zhu, Jian-Xi Yao, Song-Yuan Dai*

P056

Multiscale molecular modeling of thermoplastic polyurethane-based nanocomposites Erik Laurini, Paola Posocco, Maurizio Fermeglia, Sabrina Pricl

P057

Theoretical understanding of reaction mechanism of SiO2 atomic layer deposition Guoyong Fang

P058

Adsorption and diffusion properties of CH4 and CO2 in montmorillonite slit-nanopores studied by molecular simulation Haoyang Sun, Ying Li*

P059

Effects of twin interface on tensile-compression properties of Cu/Ni multilayer films Shayuan Weng, Huiming Ning*, Ning Hu*

P060

Structural and dynamical properties of CO2 and N2 in ZIF-8 and their influence on the ZIF-8 lattice structure Tatiya Chokbunpiam* S. Fritzsche, C. Chmelik, J. Caro, W. Janke, S. Hannongbua

P061

Structural, electronic properties and stability of Sn1-xSbxO2 from first-principles calculations Xue Li, Jianhua Qian*, Jiasheng Xu, Jinjuan Xing, Ke Tang

P062

Atomistic simulation of nanoindentation of Si/-Al metal matrix composite materials: effect of the shape of reinforcements Zhibo Zhang, Herbert M. Urbassek

P063

First principles investigation on hydrogen stabilization metallic VO2 Yuanyuan Cui, Siqi Shi, Lanli Chen, Hongjie Luo, Yanfeng Gao*

P064

Interlayer-Confined of graphen layers and TiO2 layers for Molecular absorption, transport Zhen-zhan Zhuang, Hui Hu, Jian-guo Wang

21

Program of Events P065

Molecular dynamics simulation of nanoindentation of Cu/Au thin films at different temperature Qibin Li*, Cheng Huang, Tao Fu*, Qizhong Tang, Xianghe Peng

P066

Mechanistic insights into propene Eepoxidation with O2-H2O Mixture on Au/α-Al2O3 from ab initio molecular dynamics simulations Jin-Cheng Liu, Jun Li*

P067

On the nature of support effects of metal dioxides MO2 (M = Ti, Zr, Hf, Ce, Th) in single-atom gold catalysts: importance of quantum primogenic effect Yan Tang, Shu Zhao, Bo Long, Jin-Cheng Liu, and Jun Li*

P068

Pd single-atom catalysts for semi-hydrogenation of acetylene to ethylene: A DFT study Shu Zhao, Jun Li*

P069

Adatom diffusion along and down 3C-SiC island steps Hui-Jun Guo, Wei Huang*, Shi-Yi Zhuo, Xue-Chao Liu, Er-Wei Shi

P070

Pore wall hydrophilicity effect on microstructures of dimethyl carbonate/water mixtures confined in nanochannels: a molecular dynamics study Qingwei Gao, Yudan Zhu*, Yang Ruan, Xiaohua Lu, Yumeng Zhang, Jiahui Li

P071

Molecular dynamics simulations of the effect of H2O2-TiO2(B)/anatase interaction on the selectivity for direct synthesis of H2O2 using a reactive force field Shanshan Wang, Linghong Lu*, Rui Tu, Xiaohua Lu*

P072

Small molecules on ZnO(1010) : a density functional theory study Shiqi Ruan, Hong Shi, Xiang Shao*

P073

Theoretical Study on the Topotactic Transformation and Memory Effect of M(II)M(III)-Layered Double Hydroxides Qingting Meng, Hong Yan*

P074

The promotion mechanism of Pd-impregnated La0.6Sr0.4Co0.2Fe0.8O3-δ cathodes: a first principles study Haizhao Li, Mingrui Wei, Guanlun Guo*

P075

Anisotropic behavior of methyl methacrylate monomers in nanochannels of porous coordination polymers Masayoshi Takayanagi, Srimanta Pakhira, Masataka Nagaoka

P076

Multidimensional replica-exchange molecular dynamics simulation of freezing behavior in quasione-dimensional water Kentaro Nomura, Jaeil Bai, Kenji Yasuoka, Xiao Cheng Zeng

P077

Multiscale Deformation Behavior of SiC Crystal in Indentation Test: Toward Scalable Simulation by Combining MD and Peridynamics Kenichi Saitoh, K. Nishimura, T. Sato, N. Ota, Y. Yamamoto, M. Takuma, Y. Takahashi

P078

Molecular effects on the boundary condition in Stokes-Einstein equation Yoshiki Ishii*, Norikazu Ohtori

P079

Molecular dynamics analysis of friction of graphene transfer layer Tatsuya Maeda, Hitoshi Washizu*

P080

Ab initio molecular dynamics simulation for the tert-n-butylammonium bromide semiclathrate hydrate Masaki Hiratsuka*, Ryo Ohmura, Kenji Yasuoka

22

Program of Events P081

Computer simulation studies of the mechanism of hydrotrope assisted solubilization of sparingly soluble drug molecule Shubhadip Das, Sandip Paul*

P082

Studies on the alchemical pathway for free energy calculations Andreas Mecklenfeld, Gabriele Raabe*

P083

Peptidomimetic star polymers for targeting biological ion channels Rong Chen*, Derong Lu, Zili Xie, Jing Feng, Zhongfan Jia, Junming Ho, Michelle L. Coote, Yingliang Wu, Michael J. Monteiro*, Shin-Ho Chung

P084

The inhibition of Amyloid βeta monomer conformational transition by a small organic molecule: An insight from all atomic molecular dynamic simulations Nikhil Agrawal*, Adam A. Skelton

P085

Theoretical and experimental studies on inclusion complex of pinostrobin and β-cyclodextrins Jintawee Kicuntod, Waratchada Sangpheak, Roswitha Schuster, Monika Mueller, Peter Wolschann, Helmut Viernstein, Saeko Yanaka, Koichi Kato, Piamsook Pongsawasdi, Thanyada Rungrotmongkol

P086

Insights into the binding mode of (+)-naltrexone-inspired Toll-like Receptor 4 (TLR4) antagonists with the Myeloid Differentiation Protein 2 (MD-2) Xiaozheng Zhang, Fengchao Cui, Yunqi Li, Xiaohui Wang*

P087

Coarse grained simulation of water on hydrophilic surface: the effect of surface topography on the wetting Zhongyang Dai, Linghong Lu,* Ziqian Tang, Wei Cao, Shanshan Wang, Xinyi Song

P088

Two major stable structures of amyloid-forming peptides: amorphous aggregates and amyloid fibrils Naohiro Nishikawa*, Yoshitake Sakae, Takuya Gouda, Yuichiro Tsujimura, Yuko Okamoto

P089

Chloride-invading tunnels in laccase: A theoretical investigation Wen-Juan Li, Yi-Lei Zhao*

P090

Hydrogen bonding structures of water near lipid and surfactant monolayer interfaces revealed by molecular dynamics simulation Daichi Terada, Tatsuya Ishiyama, Akihiro Morita

P091

Study on mechanism of mutation-caused constitutive activity of GPCR via molecular dynamics simulation Nan Gao, Tao Liang, Xiuchan Xiao, Yihuan Zhao, Yanzhi Guo, Menglong Li, Xuemei Pu*

P092

Simulation study on the interpretations of spin label experiments and conformational changes of lactose permease Xiaohong Zhuang, Jeffery B. Klauda*

P093

DFT-functional-based molecular dynamics examination of hypervalent radical and disulfidelinkage cleavages Xiaonan Jiang, Chaoming Li, Qiang Hao*

P094

Molecular dynamics simulations for the study of deafness-related M34T and C169Y mutations of connexin 26. Damiano Buratto, Francesco Zonta, Fabio Mammano

P095

Simulation of ribosome binding with EF-4 Hu Jie, Zhuing Zhang*

P096

PAMAM G2 dendrimer and G-actin interactions studied by molecular dynamics simulation Zhuanglin Shen, Wende Tian*, Kang Chen

23

Program of Events P097

Analyzing the effects of lipid type on the α-Hemolysin nanopore and 5HT3 receptor structure and gating using molecular dynamics simulations Nicholas B. Guros, Arvind Balijepalli, Jeffery B. Klauda

P098

The aggregation of Sup35 fragment GNNQQNY and the inhibiting effect of fullerene on its aggregation Jiangtao Lei, Ruxi Qi, Luogang Xie, Guanghong Wei*

P099

Dynamics of monosaccharide and water molecule in aqueous solution: Dependence on temperature and concentration Katsufumi Tomobe, Iijima Takashi, Eiji Yamamoto, Dusan Kojic, Roumiana Tsenkova, Masato Yasui, Kenji Yasuoka*

P100

Development of a refined benchmark for assessing scoring functions used in protein-protein docking Li Han, Zhihai Liu, Yan Li, Jie Li, Renxiao Wang*

P101

PDB-wide collection of binding data: current status of the PDBbind database Zhihai Liu, Yan Li, Li Han, Jie Liu, Minyi Su, Qifan Yang, Renxiao Wang*

P102

The mechanism of long-range effects of F186L mutation on the active site of CYP1A2, an insight from molecular dynamics simulations Xin-Cai Xiong, Qin Xu*, Dong-Qing Wei

P103

The enthalpy and entropy nature of hydrogen bond network: the driving force to protein cold denaturation Wengjie Chen, Guanghong Wei*

P104

Demonstrating the role of polar binding sites in protein denaturation by employing coarse grained model Wengjie Chen, Guanghong Wei*

P105

Multi-scale simulation on asphaltene aggregate structures of heavy oil Qiang Ren, Han Zhou, Zhenyu Dai, Yakun Qu

P106

Aggregation behavior of lauryldimethylaminoacetic betaine at air/water interface by molecular dynamic simulation Guangmiao Qu*, Qi Guan, Ning Xu, Lei Hang, Chunlong Xue, Ying Han

P107

Molecular dynamics simulations of coal pyrolysis using reactive force field: effect of heating rate Di-kun Hong, Liang Liu, Hong-kuan Shu, Xin Guo*

P108

Study on the oxidation resistance of different type gasoline molecules Na Li, Jun Long, Yi Zhao, Zhiping Tao, Zhenyu Dai

P109

Adsorption of linear C2-C8 alkanes and olefins on H-FAU zeolites Menglong Feng*, Han Zhou ,Jun Long

P110

Dynamics of lubrication & the hydrophobic effect at the nanoscale Bjørn Steen Sæ thre*

P111

Molecular dynamics simulation study of meso-sulfonatophenyl substituted porphyrin dimer Dongfang Ji, Tingting Shi, Yanmin Yu*

24

Program of Events P112

P113

Theoretical study on the formation of bicyclic polycyclic aromatic hydrocarbons (PAHs) in the reactions of phenyl radical with cis-3-Penten-1-yne (CHCCHCHCH3) Tingting Zhang, Mingrui Wei, Guanlun Guo* Exploration for the role of phenanthrene in Soot nucleation: collision between two phenanthrene molecules by molecular dynamics Guanlun Guo*, Fan Li, Tingting Zhang, Mingrui Wei

P114

P115 P116 P117

P118

Initial mechanism investigation of lignin pyrolysis through large-scale ReaxFF molecular dynamics simulations Tingting Zhang, Xiaoxia Li*, Mo Zheng, Fengguang Nie, Li Guo* Equilibrium molecular dynamics simulation of three-phase coexistence system for methane hydrate Daisuke Yuhara, Paul E. Brumby, David T. Wu, Amadeu K. Sum, Kenji Yasuoka The effect of interface properties on water transport through membrane channel Fang Xu, Mingjie Wei, Yong Wang* Molecular dynamics simulations of oil detachment from the silica surface: the role of surfactant and force-field charge effects Xianqiong Tang , Jianhui Luo, Baoliang Peng, Bin Ding , Zhou Qu , Lanyan He, Yong Pei* ReaxFF reactive molecular dynamics simulations of the surface hydrophilicity effects on friction and wear at the SiSiO2 interface Jialin Wen, Tianbao Ma, Xinchun Lu*

P119

Study on the relationship of the molecular structure and performance of diesel cold flow improver (CFI) Li Yan, Zhao Yi, Huang Yanmin and Zhou Han

P120

Molecular simulation of ions effects on protein corona Zhengzhong Kang, Qi Wang*

P121

P122

Coupling between intra- and inter-chain orderings in flow-induced crystallization of polyethylene: a non-equilibrium molecular dynamics simulation study Junsheng Yang, Xiaoliang Tang, Zhen Wang, Tingyu Xu, Fucheng Tian, Youxin Ji, Liangbin Li* Configuration, Anion-Specific Effects and Diffusion for the Adsorption of Salt Anions at the Interfaces of Clay Minerals Xiong Li, Hang Li and Gang Yang*

P123

Counterion effects on the synthesis of molecularly imprinted polymers (MIPs) Carlos D. Zapata, Knut Rurack, Marcus Weber

P124

Dinitrogen reduction on singly dispersed bimetallic sites Xuelu Ma, Jun Li*

P125

Studies on the physical and chemical processes correlations of thermal decomposition of polymers Jia Fu*, Qunchao Fan, Weiguo Sun

P126

The inhibitory mechanism and the size effect of graphene oxide on Aβ(33-42) aggregation: an atomistic simulation study YuJie Chen, Zihan Chen and Guanghong Wei

25

Program of Events Tuesday, 25 Oct. Morning 8:30-10:30 Plenary Lectures (2), Jin Jue Ballroom Chairman: Xiaojie Xu 8:30

L05

9:10

L06

9:50

Confinement-induced high pressure phases in nanopores. Can the pressure be in the megabar range? Cody K. Addington, Deepti Srivastava, Liangliang Huang, Keith E. Gubbins North Carolina State University Generalized-ensemble algorithms for classical and quantum molecular simulations Yuko Okamoto Nagoya University Towards a molecular level understanding hydration lubrication: structure, dynamics, and shear response of 2-methacryloyloxyethyl phosphorylcholine Christoph Klein, W. Levi Roussell, Christopher R. Iacovella, Peter T. Cummings Vanderbilt University Coffee Break

L07

10:30

10:50-12:10, Theory & Methodology (2), Amber Room Chairman: William Glover 10:50 1I08 Quantifying electronic effects in enzyme active sites Heather J. Kulik MIT 11:10 1I09 Predicting the activity of hydroxamic acid analogs Qingzhu Jia, Ying Liu, Xiangying Xu, Fangyou Yan, Qiang Wang* Tianjin University of Science and Technology Web-based computing of molecular surface, electrostatic solvation, and ionic flows 11:30 1O05 in a channel Shiyang Bai, Tiantian Liu, Yu Qiao, Jingjie Xu, Bo Peng, Benzhuo Lu Inst. Comput. Math, CAS 11:50

1O06

Residue specific force field ff14IDPsrs for sampling intrinsically disordered proteins Dong Song, Ray Luo*, Hai-Feng Chen* Shanghai Jiao Tong University

10:50-12:20, Soft Matter (2), Jin Jue Ballroom 1 Chairman: Shiang-Tai Lin 10:50

2K02

11:20

2I09

11:40

2I10

12:00

2O03

Chasing the polymer interphase in nanocomposites: A case for multiscale modelling Florian Müller-Plathe Technische Universität, Darmstadt Competition between strain-induced segregation and crystallization in the binary blends of constraint and free polymers Liyun Zha, Miaomiao Zhang, Wenbing Hu* Nanjing University Self-assembly of block copolymer thin films upon solvent evaporation: a simulation study Jinlong Hao, Baohui Li Nankai University Atomistic molecular insight into the glass transition of linear polymer chains Rongliang Wu Donghua University

26

Program of Events 10:50-12:20, Solids & Nanotechnology (2), Jin Jue Ballroom 2 Chairman: Sang Soo Han Structure, dynamics, and thermodynamic stability of ices and clathrate hydrates 10:50 3K02 Hideki Tanaka Okayama University

11:20

3I10

11:40

3I11

12:00

3O03

A new phase diagram of water under negative pressure: the lowest density clathrate s-III Jijun Zhao Dalian University of Technology On the stability of hydrogen-hydrate of ice VI/2 structure Lukman Hakim*, Masakazu Matsumoto, Hideki Tanaka Brawijaya University The stability of binary ethane-methane clathrate hydrate for various gas phase compositions by isobaric-isothermal Gibbs Ensemble Monte Carlo. Paul E. Brumby, Daisuke Yuhara, David T. Wu, Amadeu K. Sum, Kenji Yasuoka Keio University

10:50-12:10, Biological & Pharmaceutical Systems (2), Opal Room Chairman: Dongqing Wei Computation for discovery: theoretical investigations in chemical biology 10:50 4I09 Yi-Lei, Zhao Shanghai Jiao Tong University Multiscale modeling of flexible biomolecular complexes 11:10 4I10 Shoji Takada Kyoto University Improved molecular dynamics model suggests a novel mechanism for epigenetic control 11:30 4I11 of chromatin compaction Jejoong Yoo, H. Kim, T. Ha, Aleksei Aksimentiev* University of Illinois at Urbana-Champaign Investigating the binding modes of DNA-photosensitizers: towards a free energy 11:50 4O04 assessment Francois Dehez, Christophe Chipot, Hugo Gattuso, Antonio Monari, Elise Dumont* ENS de Lyon

10:50-12:05, Young Scientist Forum (1), Ruby Room Chairman: William Goddard, Youyong Li A large-scale simulation method and a multi-scale simulation method for electrolyte 10:50 S01 Yihao Liang, Xiangjun Xing Yaohang Li, Zhenli Xu Shanghai Jiao Tong University The extended adaptive biasing force algorithm. An on-the-fly implementation for 11:05 S02 accurate free-energy calculations Haohao Fu, Xueguang Shao, Christophe Chipot*, Wensheng Cai* Nankai University A comparison of two free energy based coarse-grained models for benzene: with and 11:20 S03 without quadrupole moment Zhao Jin, Josh Deetz, Fenglei Cao, Huai Sun* Shanghai Jiao Tong university The QSPR Model for solubility of drugs in PEG400/water co-solvent systems 11:35 S04 Xiangying Xu, Ying Liu, Fangyou Yan, Qingzhu Jia, Qiang Wang* Tianjin University of Science and Technology Interaction between lattice dislocations and low-angle grain boundaries in face-centered 11:50 S05 cubic metal nickel Yun Gao, Zhaohui Jin Shanghai Jiao Tong university

27

Program of Events Tuesday, 25 Oct. Afternoon 12:30-14:00, Workshop by Dell, Amber Room

14:00-18:10, Theory & Methodology (3), Amber Room Chairman: Heather Kulik Many-body molecular dynamics: chemical and spectroscopic accuracy from the gas 14:00 1I10 to the condensed phase Francesco Paesani University of California, San Diego Using the projection operator approach to identify optimal kinetic lumping and 14:20 1I11 recover slowest conformational dynamics of complex systems Xuhui Huang The Hong Kong University of Science and Technology Simulating photodynamics of complex systems through interpolated mechanics / 14:40 1I12 molecular mechanics (IM/MM) Jae Woo Park, Chang Woo Kim, Young Min Rhee* POSTECH A knowledge-based method for estimating desolvation energy and its applications in 15:00 1O07 scoring protein-ligand binding affinity Yan Li, Zhihai Liu, Renxiao Wang* Shanghai Institute of Organic Chemistry, CAS System-size corrections for self-diffusion coefficients calculated from molecular 15:20 1O08 dynamics simulations. the case of CO2, n-alkanes and poly(ethylene glycol) dimethyl ethers Othonas A. Moultos, Yong Zhang, Ioannis N. Tsimpanogiannis, Ioannis G. Economou, Edward J. Maginn University of Notre Dame 15:40 Coffee Break Chairman: Francesco Paesani Smoothing out non-adiabatic dynamics: Dynamically weighted multiconfigurational 16:10 1I13 self-consistent field William Glover NYU Shanghai Development of variational path integral molecular dynamics method with 16:30 1I14 applications to quantum clusters Shinichi Miura Kanazawa University Recent progress on path integral molecular dynamics and on path integral liouville 16:50 1I15 dynamics Jian Liu Peking University 17:10 1I16 Cumulant dynamics for quantum and statistical mechanics Yasuteru Shigeta University of Tsukuba On the existence of the optimal order for wave function extrapolation in Born17:30 1O09 Oppenheimer molecular dynamics Jun Fang, Xingyu Gao, Haifeng Song, Han Wang* Institute of Applied Physics and Computational Mathematics, CAS 17:50 1O10 Multistate trajectory approach to nonadiabatic dynamics Guohua Tao Peking University Shenzhen

28

Program of Events 14:00-18:10, Soft Matter (3), Jin Jue Ballroom 1 Chairman: Florian Müller-Plathe 14:00

2K03

Structure and dynamics of supercooled water Shinji Saito*, Iwao Ohmine, Biman Bagchi Institute for Molecular Science, Japan

14:30

2I11

Structures and vibrational dynamics of amorphous ice and supercooled water via molecular dynamics simulations Hock-Seng Nguan, Liang-Chun Liu, Chung-Yuan Mou, Jer-Lai Kuo* Academia Sinica

14:50

2I12

The local density and bond-orientational order during crystallization of Gaussian core models Yan-Wei Li, Zhao-Yan Sun* Changchun Institute of Applied Chemistry, CAS

15:10

2O04

Origin of water’s anomalies Rui Shi, John Russo, Hajime Tanaka University of Tokyo

15:30

2O05

Heterogeneous nucleation of droplets, bubbles, and crystals by molecular dynamics Donguk Suh*, Kenji Yasuoka Keio University

15:50

Coffee Break

Chairman: Shinji Saito 16:10

2I13

Simultaneous prediction of dissociation and phase behaviors of ionic liquid solutions Bong-Seop Lee, Shiang-Tai Lin* National Taiwan University

16:30

2I14

Large scale molecular dynamics simulation of ice growth and its inhibition induced by antifreeze protein Yasuhiro Kajima, Shuji Ogata Nagoya Zokei University

16:50

2I15

Coil-globule transformation of a simple polymer chain in water Kenichiro Koga, I. Hatano, K. Mochizuki, T. Sumi

17:10

2O06

Okayama University On the Accuracy of Density and Solubility Parameters of Polymers Predicted from Atomistic Simulations Liang Wu, Long Chen, Huai Sun Shanghai Jiao Tong University

17:30

2O07

Non-thermostatted nucleation of Argon gas seeded with CH4 Konstantin Moshkunov, A. Delcorte Universite Catholique de Louvain

17:50

2O08

The water flow through the sub-nanometer graphene slit pores Mingjie Wei, Fang Xu, Yang Song, Yong Wang Nanjing Tech University

29

Program of Events 14:00-18:10, Solids & Nanotechnology (3), Jin Jue Ballroom 2 Chairman: Jijun Zhao

14:00

3I12

The stagnation mechanisms to impede shear bands in metallic glass Zhaohui Jin Shanghai Jiao Tong University

14:20

3I13

Fast ion transport in solids: insights from recent molecular dynamics studies Supriya Roy, Kartik Sau, Padma Kumar Padmanabhan* Indian Institute of Technology Guwahati

14:40

3I14

Rubrene single crystals under stress: clarifying strain-mobility trends Micaela Matta*, Marco Pereira, Sai Manoj Gali, Cedric Ayela, Lionel Hirsch, Yoann Olivier, Guillaume Wantz, Luca Muccioli Universite de Bordeaux

15:00

3I15

Molecular Dynamics Study of the Colloidal Properties of Singled-Walled Carbon Nanotubes (SWCNTs) in Aqueous Surfactant Solutions: Bile Salts and ssDNA Frederick R. Phelan Jr., Kevin R. Hinkle, Ketan S. Khare NIST

15:20

3O04

Effects of nanoparticles on protein fibrillation: insights from computational modeling Nevena Todorova, Enxi Peng, Shih-Ting Wang, Yiyang Lin, Molly M. Stevens, Irene Yarovsky RMIT University

Coffee Break 15:40 Chairman: Zhaohui Jin Reactive force field simulations for Li-ion batteries 16:10 3I16 Jung Hyun, Byung Chul Yeo, Kangseop Yun, Sung Jin Pai, Kwang-Ryeol Lee, Sang Soo Han* Korea Institute of Science and Technology

16:30

3I17

Diverse and complex movements in molecular machines Wensheng Cai Nankai University

16:50

3I18

Automated ab initio calculations for efficient material screening Kanghoon Yim, Kyuhyun Lee, Joohee Lee, Yong Youn, Miso Lee, Seungwu Han Seoul National University

17:10

3I19

Towards Glucose-Zeolite interactions: insights from periodic density functional theory calculations Gang Yang*, Chang Zhu, Zengqiang Jia, Qian Wang, Qinyi Li, Xiong Li Southwest University, China

17:30

3O05

Insight into the role of oxygen in phase-change material GeTe Linggang Zhu, Zhen Li, Jian Zhou, Zhimei Sun* Beihang University

17:50

3O06

Tuning the gold-graphene interface thermal conductance by vacancy defects Sadanandam Namsani, Jayant K. Singh* Indian Institute of Technology Kanpur

30

Program of Events 14:00-18:10, Biological & Pharmaceutical Systems (3), Opal Room Chairman: Yi-Lei, Zhao 14:00 4K02 Membrane permeation of drugs does not obey classical diffusion Chris Chipot CNRS, Univ de Lorraine, Univ of Illinois U-Champaign 14:30

4I12

How membrane active peptides partition into bilayers and spontaneously assemble into functional membrane proteins Jakob Ulmschneider Shanghai Jiao Tong University

14:50

4I13

How CO2 diffuses into the active site of carbonic anhydrase: a study by molecular dynamics simulation and multi-scale Markov-state modeling Gong Chen, Jianzhong Wu, Diannan Lu*, Zheng Liu Tsinghua University

15:10

4I14

Unravelling the mystery of the calcium release-activated calcium channel gating: insights from the constitutively open Orai mutants Hao Dong Nanjing University

15:30

4O05

Multiscale molecular dynamics simulations recover the permeable state of gap junction channels Francesco Zonta*, Damiano Buratto, Sergio Pantano, Carlos Cruz, Guang Yang, Fabio Mammano Shanghai Tech University

15:50 Coffee Break Chairman: Chris Chipot 16:10 4I15 Rare event dynamics involving membrane systems and CADD Dong-Qing Wei, Yukun Wang, Ruoxu Gu, Huameng Fan, Dan Hu Shanghai Jiao Tong University 16:30

4I16

Computer-aided drug design: improved steered molecular dynamics method Mai Suan Li Institute of Physics Polish Academy of Sciences

16:50

4I17

Computational pharmaceutics application of molecular modelling to drug delivery Defang Ouyang University of Macau

17:10

4I18

Drug design and signal transduction mechanism on aminergic GPCR Wei Fu Fudan University

17:30

4I19

Gaussian accelerated molecular dynamics: enhanced molecular simulations and drug discovery Yinglong Miao, J. Andrew McCammon Howard Hughes Medical Institute/University of California San Diego

17:50

4O06

A Practical View of Structure Activity Relationship (SAR) Analysis in Novartis Shanghai Sean Xiao, Zhenting Gao, Zhengtian Yu* China Novartis Institutes for BioMedical Research Co., Ltd

31

Program of Events 14:00-17:25, Young Scientist Forum (2), Ruby Room Chairman: Keith E. Gubbins, Xiaoxia Li 14:00 S06 Predicting the critical micelle concentration with free energy calculations Zhe Shen, Huai Sun* Shanghai Jiao Tong University S07

Quest of efficient electrolytes in supercapacitors Effect of ions size and valency on capacitance at wide operating conditions

14:30

S08

Kaushal Verma, Sudeep N Punnathanam Indian Institute of Science, Bangalore Role of chemical short range order in atomic dynamics decoupling Chenhui Li*, Yingwei Luan, Xiujun Han, Jianguo Li Shanghai Jiao Tong University

14:45

S09

Influence of the substrate temperature on the acetylene plasma polymerization studied by molecular dynamics

14:15

Mohammad Zarshenas, M. Zarshenas*, B. Czerwinski, T. Leyssens, A. Delcorte Universite Catholique de Louvain 15:00

S10

Structure and dynamics of water in static or pulsed external electric fields: a molecular dynamics study Tao Xia, Shen Tan, Yao Shi, Yi He* Zhejiang University

15:15

S11

15:30

S12

Simulation of homogeneous nucleation of Co-crystals from a binary hard sphere fluid mixture Praveen Kumar Bommineni, Sudeep N Punnathanam Indian Institute of Science Explanation of the microscopic influence of pressure on azeotrope using molecular simulation method

Ji Zhang, Hong Li, Xingang Li, Xin Gao* Tianjin University 15:45 Coffee Break Chairman: Nick Quirke, Yi Liu 16:10 S13 Dielectric Permittivity Tensor of the Intrinsic Liquid-Liquid Interface Zhu Liu, Karsten Reuter, Christoph Scheurer Technische Universiaet Muenchen 16:25 S14 Molecular simulation on evolution of methane bubbles during hydrate decomposition Yinan Liu, Shuai Deng*, Li Zhao, Junnan He Tianjin University 16:40

S15

16:55

S16

17:10

S17

Computational studies of the binding mechanisms of BODIPY-based photosensensitizers to human serum albumin Yayu Chen, Mingdong Huang, Jinyu Li Fuzhou University Conformational activation of the Src-Hsp90 machinery Qi Luo, Edgar E. Boczek, Qi Wang, Johannes Buchner, Ville R. I. Kaila* Zhejiang University Stabilities of GB1 beta-hairpin at different pH ranges Qinyi Li, Gang Yang* Southwest University

32

Program of Events Tuesday, 25 Oct. Evening 18:30-20:00, Workshop by Intel, Amber Room -----------------------------------------------------------------------------------------------------------------------------------

Wednesday, 26 Oct. Morning 8:30-12:20, Theory & Methodology (4), Amber Room Chairman: Zhong-Zhi Yang 8:30 1K02 Recent advances on the XYG3-type of doubly hybrid density functionals Xin Xu Fudan University 9:00 1I17 Full-internally contracted MRCI based on GUGA and hole-particle symmetry Bing-bing Suo, Zhenyi Wen, Yubin Wang, Han huixian, Yibo Lei The Northwest University 9:20 1I18 A QM/MM method for open boundary systems Motoyuki Shiga Japan Atomic Energy Agency 9:40

10:00

1I19

1I20

10:20 Chairman: Xin Xu

First-principles based characterization of local electronic states in adsorbed molecular magnets: DFT+HEOM approach Xiao Zheng University of Science and Technology of China Molecular simulation of singlet fission dynamics in oligoacene dimer system Wei-Chih Chen, Jing Sun, Yuan-Chung Cheng* National Taiwan University Coffee Break

1I21

Developing an ABEEMσπ polarizable force field with multiple fluctuating charges per atom

11:00

1I22

Zhong-Zhi Yang*, Dong-Xia Zhao Liaoning Normal University Ab initio force field for describing Van der Waals interactions and its applications Wei-Qiao Deng Dalian Institute of Chemical Physics, CAS

11:20

1I23

An embedded-atom-method force field for Ni-Nb binary alloys parameterized using density functional theory

10:40

11:40

1O11

12:00

1O12

Xiujun Han*, X. D. Wang, J. G. Li, J. Z. Jiang Shanghai Jiao Tong University Modeling of III-V Compounds Xiaowang Zhou, R. E. Jones Sandia National Laboratories Developing a Free Energy-Based Coarse-Grained Force Field Fenglei Cao, Huai Sun* Shanghai Jiao Tong University

33

Program of Events 8:30-12:20, Soft Matter (4), Jin Jue Ballroom 1 Chairman: Jhih-Wei Chu

8:30

2I16

Coarse-grained molecular dynamics of macromolecular self-assembly Wataru Shinoda Nagoya University

8:50

2I17

Vesicle geometries: role of dynamic pathway Jiaye Su Nanjing University of Science and Technology

9:10

2I18

The extent of the glass transition from fine grained simulation, an overcranking perspective François Godey, Alexandre Fleury, Aziz Ghoufi, Armand Soldera* Université de Sherbrooke

9:30

2I19

Anomalous dynamics in polymer/single-chain nanoparticle composite Hu-Jun Qian*, Tao Chen, Zhong-Yuan Lu Jilin University

9:50

2I20

Self-assembly and layer transition of onion-like vesicles from minimal molecules Noriyoshi Arai, Kenji Yasuoka, Xiao Cheng Zeng Kindai University

10:10

Coffee Break

Chairman: Wataru Shinoda

10:40

2I21

The hybrid fluctuating hydrodynamics and molecular dynamics simulation method Jhih-Wei Chu National Chiao Tung University

11:00

2I22

Collective motion of cells crawling on a substrate Simon Schnyder, Yuki Tanaka, John J. Molina, Ryoichi Yamamoto* Kyoto University

11:20

2I23

Understanding homogeneous nucleation by molecular dynamics Donguk Suh, Mitsuki Nakamura, Kenji Yasuoka* Keio University

11:40

2O09

Finite element analysis of the poisson-boltzmann equation coupled with chemical equilibriums: redistribution and transport of protons in nanophase separated polymeric acid-base proton exchange membranes Xuejiao Li, Liuming Yan*, Baohua Yue Shanghai University

12:00

2O10

Rational design of polymer gates for nano-pores/channels and nano-pumps Kai Huang, Igal Szleifer* Northwestern University

34

Program of Events 8:30-12:20, Solids & Nanotechnology (4), Jin Jue Ballroom 2 Chairman: Jing Ma 8:30

3K03

Gold surfaces and nanoparticles are protected by Au(0)-thiyl species and are destroyed when Au(I)-thiolates form Jeffrey R. Reimers*, Michael J. Ford, Arnab Halder, Jens Ulstrup, Noel S. Hush* Shanghai University, University of Technology Sydney

9:00

3I20

Chemical kinetics from free energy calculations Zongyang Qiu, Zhenyu Li* University of Science and Technology of China

9:20

3I21

Mechanistic investigation on protonation of isobutene and 2-butene over HY zeolite by using QM/MM method Kui Ren*, Yongxiang Li, Qiang Ren, Jun Long SINOPEC Research Institute of Petroleum Processing

9:40

3O07

Photoassisted nitrous oxide decomposition over water interfaced oxotitanium porphyrin: theoretical study Phornphimon Maitarad, Bundet Boekfa, Jittima Meeprasert, Liyi Shi, Dengsong Zhang, Jumras Limtrakul, Supawadee Namuangruk, Masahiro Ehara Shanghai University

10:00

3O08

Ab initio molecular dynamics simulations of nickel-catalyzed transformation of amorphous carbon into graphene in rapid thermal processing Shuang Chen Nanjing University

10:20

Coffee Break

Chairman: Jeffrey Reimers 10:40

3I22

Theoretical simulations of stimuli-responsive molecular monolayers Jing Ma NanJing University

11:00

3I23

The multi-scale simulation of nano-materials for energy applications Youyong Li*, Haiping Lin, Lu Wang, Huilong Dong, Yujin Ji Soochow University

11:20

3I24

Theoretical study of microscopic interface of nanomaterials under real environment Yi Gao Shanghai Institute of Applied Physics, CAS

11:40

3O09

Effect on the structures and properties of Au nano-clusters by the support control Jin-Hua Gao, Qing-Zhen Han, Qiao-Zhi Su, Hao Wen, Zhao-Tan Jiang Institute of Process Engineering, CAS

12:00

3O10

Molecular simulations for water desalination through zeolitic imidazolate framework25 membrane via electro/thermo-osmosis Krishna M. Gupta, Jianwen Jiang* National University of Singapore

35

Program of Events 8:30-12:20, Biological & Pharmaceutical Systems (4), Opal Room Chairman: Sabrina Pricl 8:30

4K03

Highly efficient simulation of protein conformational change Weiliang Zhu, Kaixian Chen Shanghai Institute of Materia Medica, CAS

9:00

4I20

Structure prediction of peptides and proteins using all-atom md simulations with new force fields Fan Jiang*, Sangni Xun, Hao Geng, Chen-Yang Zhou, Yun-Dong Wu Peking University Shenzhen Graduate School

9:20

4I21

Molecular simulations on protein adsorption Jian Zhou South China University of Technology

9:40

4I22

Comprehensive research on the destabilization of α-helical conformations in leucine zipper peptides by molecular dynamics simulation Xiejun Xu, Xingqing Xiao, Shouhong Xu, Honglai Liu* North Carolina State University

10:00

4I23

Protein evolution under a computational microscope Huafeng Xu D.E.Shaw Research

10:20

Coffee Break

Chairman: Weiliang Zhu 10:40

4I24

Of (computers, cells) mice and men: integration of simulations and experiments in biomedical sciences Erik Laurini, Maurizio Fermeglia, Sabrina Pricl* University of Trieste

11:00

4I25

LigBuilder 3: a multi-target de novo drug design approach Yaxia Yuan, Jianfeng Pei*, Luhua Lai* Peking University

11:20

4I26

Amyloid-β fibril remodeling by a candidate molecule: insight from all-atom molecular dynamics simulations Adam A. Skelton*, Nikhil Agrawal University of KwaZulu-Natal

11:40

4I27

Molecular dynamics simulations of kappa opioid receptor binding with different ligands Jianxin Cheng, Yun Tang* East China University of Science and Technology

12:00

4I28

Exploring the inhibitory mechanism of approved selective norepinephrine reuptake inhibitors from molecular dynamics study Guoxun Zheng, Weiwei Xue*, Feng Zhu* Chongqing University

36

Program of Events 8:30-12:00,Young Scientist Forum (3), Ruby Room Chairman: Florian Müller-Plathe, Zhaohui Jin Molecular dynamics simulations to the pseudo-elasticity of niti shape memory alloy 8:30 S18 nano-pillar Bing Wang, Guozheng Kang*, Qianhua Kan, Kun Zhou, Chao Yu Southwest Jiaotong University Strain dependent activation energy of shear transformation zone in metallic glasses 8:45 S19 Bin Xu, Michael Falk, Jinfu Li, Lingti Kong*, Evan Ma* Shanghai Jiao Tong University Strengthening and softening mechanisms of Cu/Ni coherent multilayers using MD 9:00 S20 simulations Tao Fu*, Xianghe Peng, Zijun Lin, Bo Yang Chongqing University The effect of radicals on fox-7 dissociation channels a density functional theory study 9:15 S21 Zhe Xu, Hong-Li Bian, Xin-Quan Wang, Xiao-Dong Li North University of China Properties of carbon impurities in ZnO: a hybrid functional study 9:30 S22 Ping Li, Weidong Luo* Shanghai Jiao Tong University DFT studies of isomorphous substitutions and subsequent adsorption of metal ions in 9:45 S23 montmorillonite and hectorite Qian Wang, Chang Zhu, Gang Yang Southwest university Relative importance of grain boundaries and size effects in thermal conductivity of 10:00 S24 nanocrystalline materials Bin Wen, Huicong Dong Yanshan University Coffee Break 10:15 Chairman: Shinji Saito, Yi-Lei Zhao Effects of borosilicate glasses irradiated by electrons studied by molecular dynamics 10:40 S25 simulation Wei Yuan, Hai-bo Peng, Xin Du, Di Yang, Duo-fei Zhang, Peng Lv, Meng-li Sun, Liang Chen, Tie-shan Wang* Lanzhou University Deformation behavior of CuZr amorphous/crystalline nanolaminate studied via 10:55 S26 molecular dynamics simulations Yingwei Luan, X. J. Han*, C. H. Li Shanghai Jiao Tong University Water transport through nanotubes: the effects of roughness and hydrophilicity of tube 11:10 S27 wall Wei Cao, Linghong Lu*, Liangliang Huang, Xiaohua Lu* Nanjing Tech University Co-adsorption of cation and anion on graphene materials 11:25 S28 Chang Zhu, Gang Yang* Southwest University Dipeptides as nanoporous reverse osmosis membrane for water desalination: a 11:40 S29 molecular simulation study Zeyu Zhao, Krishna M. Gupta, Zhongjin He, Qi Shi, Jianwen Jiang* National University of Singapore

37

Program of Events Wednesday, 26 Oct. Afternoon 12:30-14:00, Workshop by Unis Huashan, Amber Room 14:00-17:40, Plenary Lectures (3), Jin Jue Ballroom Chairman: Ilja Siepmann

14:00

14:40

L08

Dynamic single-atom catalysis (DSAC): insights from AIMD simulations

L09

Jun Li Tsinghua University Atomistic processes during tribological sliding Peter Gumbsch, D. Savio, N. Beckmann, P. Romero, M. Moseler, L. Pastewka Karlsruhe Institute of Technology

15:20

Coffee Break Chairman: Susumu Okazaki High-throughput free energy based ligand discovery and optimization using 15:40 L10 multi-site λ-dynamics Charles L. Brooks III University of Michigan

16:20

L11

Validation of molecular dynamics simulations Wilfred F. van Gunsteren Swiss Federal Institute of Technology, ETH

17:00

L12

Interaction entropy for binding free energy analysis and computation John Z. H. Zhang New York University Shanghai & East China Normal University

17:40-18:00, Closing Ceremony, Jin Jue Ballroom Chairman: Huai Sun Closing Address & Poster Award Xiaojie Xu, co-Chairman of ICMS-2016 --------------------------------------------------------------------------------------------------------------------------------------

Wednesday, 26 Oct. Evening 18:30-20:30, Conference Banquet, 4th floor Yin Xing Ballroom

38

Reactive Force Field Workshop Methods, Applications and Challenges ICMS 2016, Shanghai China The workshop focused on ReaxFF will be organized by Shanghai Jiao Tong university on Oct 27, 2016 for ICMS 2016 participants in order to promote the application and development of reactive molecular simulations and force-field development. The workshop will discuss applications, parametrization, data analysis, GPU acceleration, enhanced sampling and the latest developments of reaction simulation. A hands-on session focusing on AMD and MAPS packages is provided by two software companies.

Date & Venue Date: Oct 27 2016

Venue: Xuhui Campus. Shanghai Jiao Tong university

Limited entries available, please secure your seat before July 31, 2106

Program of Events

Morning

9:00 - 9:45 Prof. William A. Goddard Caltech, USA First-Principles Based Methods for large scale reactive processes 9:45 - 10:30 Prof. Xiaoxia Li Institute of Process Engineering, CAS Methodology Development and Applications of ReaxFF Molecular Dynamics for Large Molecular Models 10:30 - 11:15 Prof. Huai Sun Shanghai Jiao Tong University Reactive Force Field Method – Parameterization, Enhanced Sampling and Skeleton Reaction Network 11:15 - 12:00

Plenary Discussion

Afternoon

12:00-13:00 Lunch 13:00 - 13:45 Lecture – Tech-Box Application of MAPS in molecular simulation and analysis of ReaxFF data 13:45 - 14:30 Lecture - Fermitech Reactive force-field in ADF 14:30 - 17:00

Training - Tech-Box

Training - Fermitech

39

Excursion Guide Schedule Excursions are organized by Shanghai Business International Travel Service Co. Ltd. •

Driving to Suzhou (1.5 hours) Morning

Humble Administrator's Garden

• •

Lunch Afternoon

Suzhou Museum (closed Monday)

Please book your tour in advance and pay during the conference. Price: RMB 350 per person Price includes tickets, lunch, traffic fares and insurance.

Suzhou Museum Suzhou Museum, established in 1960, was once a Royal Palace in Taiping Heavenly Kingdom (1850–64), and is UNESCO-listed. In 1999, Suzhou invited the renowned Chinese architect, Ieoh Ming Pei to design a new building. The museum has more than 40,000 pieces in its collections.

Humble Administrator’s Garden Landscapers for Suzhou’s Gardens adopted unique artistic layouts and architecture designs to demonstrate traditional Chinese philosophy, Feng Shui, elegant aesthetics and subtlety. The poetic and picturesque literati impressionistic gardens of Suzhou reaches superb aesthetics and a perfect combination between humanity and nature.

40

Shanghai Jiao Tong University (SJTU), as one of the most prestigious universities with a brilliant history and world-renowned reputation in China, is a key higher education and research institution founded in 1896. The 120 years’ history of SJTU has witnessed many scientific and engineering breakthroughs in China, and excellent contributions made by SJTU alumni. Today, SJTU has

become a comprehensive, research-oriented, and a top international university in China.

SJTU Figures

SJTU has … • • • • • •

• 16,188 undergraduates 28 schools / departments • 28,842 postgraduates 22 research institutes • 2,783 full-time faculty 13 affiliated hospitals • 890 professors 2 medical research centres 22 members of Chinese Academy of Science 24 members of Chinese Academy of Engineering

R&D in SJTU

 Research at SJTU covers a wide range of subjects of both natural and social sciences: economy, law, literature, science, engineering, agronomy, medicine, and management.  SJTU is the most funded university by national science foundation of China (NSFC).  SJTU research is well recognized by more than 5,000 publications in journals, receiving high citations.  154 papers selected in the "181 most influential international papers in China.

SJTU’s NSFC funding /million yuan 572

556 508

506 448

2012 2013 2014 2015 2016

School of Chemistry and Chemical Engineering, SJTU Overview School of Chemistry and Chemical Engineering (SCCE) of SJTU was founded in 1928 as the Chemistry Department of Jiao Tong University. Nowadays, SCCE plays an ever increasingly important role in scientific research, industrial R&D and chemistry teaching. A top-qualified faculty team has grown in SCCE including 1 academician of the Chinese Academy of Sciences, 2 academicians of both the Chinese Academy of Sciences and the Chinese Academy of Engineering, and 41 professors. The research in SCCE covers synthesis chemistry, catalysis, material and polymer chemistry, theoretical and computational chemistry. According to the data published by ESI, the subject of chemistry in SJTU ranks in the world's top 1%. The annual research funding for SCCE reaches 50 million yuan which secures success in research. The research in SCCE is highly recognized by more than 200 publications in top journals such as Science, Nature, and JACS.

Research in SCCE Discipline Structure

Department of Chemistry • •

Shanghai Key Laboratory of Functional Material Assembly Chemistry Institute of Chiral Chemistry and Technology

Chemisty

Department of Chemical Engineering • • • •

Institute of Electrochemical Engineering & Energy Technology Shanghai Engineering Center for Electrochemical energy device Institute of Electrochemical Engineering & Energy Technology Research Institute of Fine Chemicals

Department of Polymer Science and Technology • • • •

Shanghai Key Lab of Electric Insulation & Thermal Aging Polymer Science Institute Advanced Rheology Institute SJTU-Hitachi Chemical Research Center

Polymer Science

Chemical Engineering

Faculty Structure

Other staff Assoc. Prof. Professors

60 52 41

International Joint Program for Excellence SCCE has built wide range of international exchange relationships with multiple prestigious universities worldwide. International Joint Program for Excellence provides a unique opportunity for young chemists to pursue their studies and research across the globe.

Monash University

Kungliga Tekniska högskolan

Chimie ParisTech

University of Connecticut

University of Akron

Catholic University of Leuven

Note

Note

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Organizer

Co-Organizer

Sponsors & Partners

Support

Beijing Advanced Innovation Center for Soft Matter Science and Engineering, Beijing University of Chemical Technology.

Contact Information Dr. Liang Li [email protected] Dr. Liang Wu [email protected] Mr. Zhao Jin [email protected]

17721384404 13788906378 13611633353

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