December 8(Saturday）

Science and     technology exhibition hall on the first floor of the physical and chemical building

8:25-8:30

Opening ceremony

Session I

Host：Zhonghuai Hou-University of Science and     Technology of China

8:30-9:10

Qiang Cui-Boston     University

Exploring Membrane     Remodeling by Protein and Nanoparticles

9:10-9:22

Xiaoyan Zheng-Beijing     Institute of Technology

Kinetics-Controlled     Amphiphiles Self-Assembly Processes

9:22-9:34

Wei Han -Peking     University Shenzhen Research Institute

Conformational     Dependence of Self-assembly Behaviors of Peptide-based Molecules Revealed     Using Hybrid-resolution Model

9:34-9:46

Wenning Wang-Fudan     University

Bridging the Dynamics     and Kinetics with Atomistic Simulation: A Case Study of Glycerol Transport     Through GlpF

9:46-9:58

Longhua Zhong -Southern     University of Science and Technology

Two Interesting     Kinetic Isotope Effects in Organic Reactions

9:58-10:30

group photo/ Coffee     break

Session II

Host Xuhui Huang-The     Hong Kong University of Science and Technology

10:30-10:42

Yiqin Gao -Peking     University

The genetic     information in the three-dimensional space looks at the chromatin structure     changes

 in development, differentiation, and aging     from the perspective of phase separation

10:42-10:54

Yi Wang -The Chinese     University of Hong Kong

Structural and     Dynamic Basis of Substrate Permissiveness in Hydroxycinnamoyltransferase

 (HCT)

10:54-11:06

Guanghong Wei-Fudan     University

R175H and R273H     Mutations Shift p53 Core Domain toward Aggregation-prone Conformations

11:06-11:18

Lianghui Gao -Beijing     Normal University

Development of the     coarse-grained force field of biomolecules based on rigorous optimization

 methods

11:18-11:58

Guohui Li (Dalian     Institute of Chemical Physics)

The development and     application of methods for multi-scale

theoretical research     of biological systems

12:00-14:00

Lunch-Staff     Restaurant

Session III

Host: Ye Mei East     China Normal University

14:00-14:12

Zhiwei Zhu National     Chiao Tung University, Taiwan

Compound Molecular     Logic in Protein Dynamics: the Active-Site Protection of M. tuberculosis     Protein Tyrosine Phosphatase PtpB

14:12-14:24

Lu Zhang Fujian     Institute of the Structure of Matter, Chinese Academy of Sciences

Computational     Investigation into the Conformational Dynamics of Glutamine Binding Protein

14:24-14:36

Xuemei Pu-Sichuan     University

A simulation study on     the structure and performance of some A-type G protein-coupled

receptor dimers

14:36-14:48

Jingyuan Li -Zhejiang     University

Directional     Mechanical Stability of φ29 Motor’s 3WJ-pRNA

14:48-15:00

Jin Yu-Beijing     Computing Science Research Center

How Does Supercoiling     Regulation on a Battery of RNA Polymerases Impact on Bacterial     Transcription Bursting?

15:00-15:12

Tong Zhu-East China     Normal University

Force Field     Development and Fragment based ab initio Molecular Dynamic Simulation for     MetalloProteins

15:12-15:24

Nanrong Zhao-Sichuan     University

Understanding     Chain Looping Kinetics in Polymer Solutions

15:24-15:44

Coffee     break

Session IV

Host:     Yuanzhong Zheng -National Taiwan University

15:44-15:56

Shule     Liu-Sun Yat-sen University

The     Effect of Surface Polarity on the Structure and Collective Dynamics of     Liquid Ethanol

15:56-16:08

Zhang     Qiang-Bohai University

A     Generally Microscopic Picture on the Mixing Effect on the Water Dynamics in     Binary Aqueous Mixtures

16:08-16:20

Siqin     Cao-Hong Kong University of Science and Technology (Shenzhen Research     Institute)

Site-site     Yvon-Born-Green: a Theory for Calculating the Solvent Structures and     Solvation Free Energy of Molecular Solutes

16:20-17:00

Zhonghan     Hu Jilin University

A     Symmetry-Preserving Mean-Field Theory

17:00

Take a     bus from the auditorium to the GaosuKaiyuan Hotel

17:30-19:00

Dinner     Gaosukaiyuan Hotel Yongle Hall

Poster I

Host     Houdao Zhang -University of Science and Technology of China

19:00 -22:00

Gaosukaiyuan     Hotel Yongshun Hall A

December     9 (Sunday)

Science     and technology exhibition hall on the first floor of the physical and     chemical building

Session V

Host:     Yajun Liu-Beijing Normal University

8:30-8:42

Zhongyuan     Lu-Jilin University

Number     Distribution of Ligand Chains on Polymer-grafted Nanoparticles

8:42-8:54

Haibo     Ma-Nanjing University

New     Development for Density Matrix Renormalization Group Quantum Chemistry

8:54-9:06

Houdao     Zhang-University of Science and Technology of China

Significance     of System-Bath Entanglement in Quantum Dynamics and Thermodynamics of Open     Systems

9:06-9:18

Xiang     Sun -New York University Shanghai

Photoinduced     Charge Transfer Dynamics via Linearized Semiclassical Methods

9:18-9:30

Liangyan     Xu-Institute of Atomic and Molecular Science, Academia Sinica, Taiwan

Plasmon-coupled     Resonance Energy Transfer

9:30-9:42

Zhiyong     Ren-Beijing Scientific Computing Research Center

Atomistic     Simulations of Single-molecule Emitters in STM Junctions

9:42-9:54

Hong     Jiang-Peking University

First-principles     calculation research on configuration disordered semiconductor materials

9:54-10:20

Coffee     break

Session VI

Host:     Wei Li -Nanjing University

10:20-11:00

Linfeng     Zhang -Princeton University

Deep     Learning for Multi-Scale Molecular Modelling

11:00-11:12

Jian     Zhou-South China University of Technology

Multiscale     Modeling and Simulations of Protein Adsorption

11:12-11:24

Fei     Xia -East China Normal University

Multiscale     Simulation of Oncogenic Ras Protein

11:24-11:36

Jianlan     Wu Zhejiang University

Dynamic     Scaling in the Ohmic Spin-boson Model Studied by Extended Hierarchical     Equations of Motion

11:36-11:48

Lin     Shen-Beijing Normal University

Resolution-Adapted     All-Atomic and Coarse-Grained Model for Molecular Simulations

11:48-12:00

Huijun     Jiang-University of Science and Technology of China

Kinetic-Controlled     Reactivity for Electrocatalytic Reactions

12:00-14:00

Lunch-     Staff Restaurant

Session VII

Jun     Jiang-University of Science and Technology of China

14:00-14:40

Zhipan     Liu-Fudan University

Neural     Network Potential for Future Simulation: LASP code, Progress and Next step

14:40-14:52

Lizhe     Zhu-The Chinese University of Hong Kong (Shenzhen)

TAPS:     a Travelling-Salesman Based Automated Path Searching Method for     Biomolecular

Simulations

14:52-15:04

Guozhen     Zhang -University of Science and Technology of China

Cooperative     Communication between Active Sites in Single-atom Catalyst

15:04-15:16

Jianping     Xiao-West Lake University

Theoretical     Insights into the Selectivity Trends in CO2 Reduction Via Reaction Phases     Diagram

15:16-15:28

Yi Gao-Shanghai     Institute of Applied Physics, Chinese Academy of Sciences

Can     Theory Reproduce Catalytic Experiments under Real Environments at     Macroscopic Timescale Quantitatively?

15:28-15:50

Coffee     break

Session VIII

Host:     Zhenli Xu -Shanghai Jiaotong University

15:50-16:30

Huanhuan     Chen -University of Science and Technology of China

Researchon the Basic Theory and Application of     Big Data Knowledge Engineering

16:30-16:42

Hao     Dong-Nanjing University

A     Data-driven Accelerated Sampling Method for Searching Functional States of     Proteins

16:42-16:54

Haiyan     Liu-University of Science and Technology of China

Data-driven     Design of Small Molecule Binding Protein

17:04

Take a     bus from the auditorium to the high-speed Kaiyuan Hotel

17:30-19:00

Dinner-Gaosukaiyuan     Hotel Yongle Hall

Poster II

Host:     Huijun Jiang-University of Science and Technology of China

19:00-22:00

Gaosukaiyuan Hotel Yongshun Hall     A