Program

Thursday, October 26, 2017

9:30-20:00

Registration

Lobby of Capital Star Hotel (鏄熼兘瀹鹃澶у巺锛

18:00-19:30

Reception Dinner

Western Dinning Room 锛堣タ椁愬巺锛on 2nd Floor

Friday, October 27, 2017

8:00-9:00

Registration

Starlight Hall 锛堟槦鍏夊巺锛on 5th Floor

9:00-9:30

Opening

Chair: Ke-Li Han

9:30-10:00

Benedetta Mennucci

Multiscale approaches combining quantum chemistry and classical models: from properties to dynamics

10:00-10:30

Marco De Vivo

MD simulations to investigate molecular recognition and catalysis

10:30-11:00

Break and Photo

Chair: Benedetta Mennucci

11:00-11:30

Carmen Domene

Modulation of Membrane Proteins by Lipids

11:30-11:50

Rongzhen Liao

QM and QM/MM Studies of Enzymatic Reactions: Mechanism and Selectivity

11:50-12:10

Jielou Liao

A New Two-Mg2+-Dependent Mechanism for Spliceosome Catalyzing First-Step Reaction in Pre-mRNA Splicing Revealed by QM/MM Free-Energy Simulations

12:10-14:00

Lunch

Western Dinning Room 锛堣タ椁愬巺锛on 2nd Floor

Chair: Niu Huang

14:00-14:30

Ke-Li Han

High-Efficiency QM/MM Microiterative Optimization and Computations of Several Biosystems

14:30-15:00

Damien Laage

Water Dynamics in the Hydration Shells of Biomolecules

15:00-15:30

Inspur

GPU Boost the Performance of Molecular Dynamics

15:30-15:50

Break

Chair: Christophe Chipot

15:50-16:20

Filippo Lipparini

Polarizable Molecular Dynamics in a Polarizable Continuum Solvent: Is this really possible?

16:20-16:50

Niu Huang

Developing a novel quantum mechanics-based scoring function for molecular docking

16:50-17:10

Tong Zhu

Fragment Quantum Mechanical Calculation of Proteins and Its Applications

17:10-17:30

Yu Zhou

Accelerated Structure-Based Discovery of GPCR Ligands via Incorporating Induced-Fit Effects by Molecular Dynamics Simulation

17:30-17:50

Qingtong Zhou

In silico design of nucleic acid aptamer

18:00-20:00

Banquet

Capital Star Hall锛堟槦閮藉巺锛 on 5th Floor

Saturday, October 28, 2017

Chair: Zhenggang Lan

9:00-9:30

Odile Eisenstein

Have carbon-13 NMR chemical shifts predictive power in catalysis?

9:30-10:00

Wenjian Liu

iVI: An Iterative Vector Interaction Method for Large Eigensystems

10:00-10:20

Peifeng Su

Energy decomposition analysis for intermolecular interactions in open shell singlet state

10:20-10:40

Break

Chair: Odile Eisenstein

10:40-11:10

Zhenggang Lan

On-the-fly Surface-Hopping Nonadiabatic Dynamics and Analysis of Geometrical Evolution with Dimensionality Reduction Approaches

11:10-11:30

W. M. C. Sameera

On the selectivity of transition metal catalyzed reactions: DFT and MC-AFIR studies

11:30-11:50

Xueqing Gong

Genetic algorithm aided simulation of heterogeneous catalytic materials and reactions

11:50-12:10

Xiaoxia Ge

A revisit of proton-translocation mechanism in bacteriorhodopsin

12:10-14:00

Lunch

Western Dinning Room 锛堣タ椁愬巺锛on 2nd Floor

Chair: Zenghui Zhang

14:00-14:30

Christophe Chipot

ATP synthase, a paragon of biological molecular motors

14:30-15:00

Haiguang Liu

All atom modelings and simulation of GPCR proteins using Tianhe-2 supercomputers

15:00-15:20

Zhiyong Zhang

Integrative Structural Modeling of Large Biomolecules with Small-angle X-ray Scattering Data

15:20-16:50

Break and Poster Session

Chair: Michele Cascella

16:50-17:20

Ulrich Kleinekath枚fer

Simulating dynamics in molecular systems: From light harvesting to transport across bacterial membranes

17:20-17:40

Fei Xu

Decoding Collagen: Computational Design of a Multi-component Self-assembly System

17:40-18:00

Lifang Xu

Self-assembly of glycine on Cu(001)

18:00-19:00

Dinner

Star Music Buffet Dinning Room 锛堟槦妯傚巺锛on 4th Floor

Sunday, October 29, 2017

Chair: Xiaoxia Li

9:00-9:30

Yanting Wang

Phase Behaviors of Ionic Liquids and Ionic Liquid Crystals

9:30-10:00

Youyong Li

The multi-scale simulation of nano-materials for energy applications

10:00-10:30

Weiqiao Deng

Accurate Van der Walls Force field and its applications

10:30-10:50

Break

Chair: Xin Zhou

10:50-11:20

Xiaoxia Li

Large scale pyrolysis simulations with GPU-enabled ReaxFF molecular dynamics

11:20-11:40

Heqi Wang

Thermal Decomposition Mechanism of HNS via ReaxFF Reactive Molecular Dynamics Simulations

11:40-12:00

Jianming Chen

MolWise: An End-to-End Machine Learning Platform for Spectral Predic-tion of Organic Molecules

12:00-14:00

Lunch

Western Dinning Room 锛堣タ椁愬巺锛on 2nd Floor

Chair: Haiguang Liu

14:00-14:30

Zenghui Zhang

Efficient method for protein binding free energy calculation

14:30-15:00

Michele Cascella

Hybrid-Particle Field Modelling of Biological Systems: From Membranes to Proteins

15:00:15:30

Haiyan Liu

Statistically derived energy models for computational sampling and optimization of polypeptide in the backbone conformational space and the sequence space

15:30-15:50

Break

Chair: Youyong Li

15:50-16:20

Xin Zhou

Efficiently Detecting Metastable States of Proteins by Adaptive Non-equilibrium Simulations

16:20-16:50

Dongqing Wei

Ion Permeation and Gating of Channels in Membrane Systems and CADD

16:50-17:10

Jun Gao

Theoretical Study on 蟽-Hole Based Interactions and Development of Polarizable Ellipsoidal Force Field (PEff)

17:10-17:30

Shun Xu

Insight into multi-GPU accelerated molecular dynamics simulation

17:30-18:00

Closing and Awards

18:00-19:00

Dinner

Western Dinning Room 锛堣タ椁愬巺锛on 2nd Floor