Name

Organization

Report Title

Invitation Report

Professor CAO Zexing

Xiamen University

Whole-Course Simulation and Activity Regulation of Catalytic Process

Professor CUI Tian

Jilin University

TBD

Researcher DENG Weiqiao

Dalian Institute of Chemical Physics, Chinese Academy of Sciences

Van der waals force field and its applications in simulating microporous polymers

Researcher DU Guanhua

Institute of Materia Medica, Chinese Academy of Medical Sciences

TBD

Researcher JIANG Hualiang

Shanghai Institutes for Biological Sciences and Shanghai Institute of Materia Medica, Chinese Academy of Sciences

TBD

Professor JIANG Qing

Jilin University

Design of electrode materials with enhanced electronic and ionic transports

Professor LAI Luhua

Peking University

Design of Functional Protein

Professor LI Jun

Tsinghua University

TBD

Professor XU Xiaojie

Peking University

Multiscale Network Pharmacology and Its Application in Drug Research

Professor YANG Jinlong

University of Science and Technology of China

First-principles design of photocatalysts for water splitting

Professor ZHANG Hongxing

Jilin University

TBD

Professor ZHAO Jijun

Dalian University of Technology

Grain Boundary of 2D Monolayer Material and First Principles Study of Interface

Professor ZHOU Han

SINOPEC Research Institute of Petroleum Processing

TBD

Reports for Material Science Session A: Application of Molecular Simulation Technology in Chemistry and Chemical Engineering

Chatterjee

BIOVIA

TBD

Professor BU Yuxiang

Shandong University

Ab Initio Molecular Dynamics Simulation of Organic Magneton Dynamic Magnetic Property

Professor CHEN Jianhua

Guangxi University

DFT (Density Functional Theory) Study of Sulfide Mineral Solid Liquid Interface Structure and Oxidization

Professor CHEN Jingwen

Dalian University of Technology

Computational Toxicology for Risk Prediction and Management of Oriented Chemicals

Professor CHEN Shengli

Wuhan University

Electrochemical Formation and Phase Transition of Oxygenated Adsorbates on Pt(111): Combined DFT calculations and Monto Carlo (MC)

Professor DAI Zhenyu

SINOPEC Research Institute of Petroleum Processing

Experimental and Theoretical Research of Genes of Molecular Sieve-Based Catalytic Materials

Professor DENG Jiushuai

Kunming University of Science and Technology

Thermal Degradation Kinetics Simulation of Pyrite

Researcher DU Shiyu

Ningbo Institute of Industrial Technology, Chinese Academy of Sciences

The electronic structures and thermal, electrical and transport properties of two dimensional transition metal carbide/nitride (MXene)

Researcher LI Xiaoxia

Institute of Process Engineering, Chinese Academy of Sciences

TBD

Associate Professor MA Haibo

Nanjing University

Long-range Charge Transfer States in Organic Photovoltaics

Professor SHU Yuanjie

Xi’an Research Institute of Modern Chemistry

Design and Performance Evaluation of Energetic Materials: Effect of Molecular Simulation and Relevant Problems

Associate Professor SU Yan

Dalian University of Technology

TBD

Professor SUN Huai

Shanghai Jiao Tong University

TBD

Associate Professor SUN Junliang

Peking University

Structure Determination by Applying 3D Electron Diffraction

Professor WANG Baojun

Taiyuan University of Technology

Microscopic Features and Catalytic Performance of Cu-based Catalyst

Professor YUAN Shiling

Shandong University

Simulation of Oil Displacement System in Nanopores

Professor ZHANG Haijum

Wuhan University of Science and Technology

Application of DFT Computation in Catalytic Reaction and Material Synthesis

Associate Professor ZHANG Hongyu

China University of Petroleum

TBD

Professor ZHANG Jun

China University of Petroleum

Basic Research for Application of Molecular Simulation Technology in Petroleum Engineering

Professor ZHAO Jingxiang

Harbin Normal University

Theoretical Research on Building 2D Nano Material-Based Electrocatalyst for Oxygen Reduction and Catalytic Performance

Reports for Material Science Session B: Application of Molecular Simulation Technology in Materials Physics

Researcher CHEN Song

Kunming Institute of Precious Metals

Application of First Principles in Precious Metal Materials Science and Engineering Research

Researcher GUO Guangjun

Institute of Geology and Geophysics, Chinese Academy of Sciences

Molecular Dynamics Simulation of Nucleation and Crystallization of Natural Gas Hydrate

Professor HAN Peide

Taiyuan University of Technology

Research of Oxide Film of Superaustenitic Stainless Steel and Its Formation Mechanism

Professor HE Julong

Yanshan University

New sp2 Hybridized 3D Carbon Structure

Professor JIANG Dazhi

National University of Defense Technology

Molecular Dynamics Simulation of Physical Properties of Crosslinked Carbon Nanomaterials and Its Mingled Polymer

Professor LI Mingxian

Tamkang University

TBD

Professor LI Yafei

Nanjing Normal University

Design and Simulation of 2D Materials with Unconventional Chemical Bonds

Researcher LIN Zheshuai

Technical Institute of Physics and Chemistry, Chinese Academy of Sciences

TBD

Lecturer LIU Lizhao

Dalian University of Technology

TBD

Professor LIU Ying

Hebei Normal University

From C60 to volleyballene

Researcher WANG Canglong

Institute of Modern Physics, Chinese Academy of Sciences

Atomic Scale Simulation of Material Radiation Effect

Researcher WANG Xiaohui

Shenyang Institute of Metal Research

TBD

Professor YANG Chuanlu

Ludong University

Computation Study of First Principles for Photoelectric Property of Doping Modified TiO2i

Professor YANG Zhihua

Xinjiang Technical Institute of Physics & Chemistry, Chinese Academy of Sciences

Research of Nonlinear Optics Property of Series Borate

Lecturer ZHANG Shengli

Nanjing University of Science & Technology

Arsenene and antimonene (2D Sb): Theoretical prediction, synthesis, properties

Professor ZHANG Zhiyong

Northwest University

Computation of First Principles of Optical-Electrical Characteristic of Graphite and Its Derivatives

Professor ZHENG Guang

Jianghan University

Towards First-principles Understanding the Properties for Materials

Professor ZHU Jingchuan

Harbin Institute of Technology

TBD

Reports for Bioscience Session A: Drug Discovery and Cheminformatics

Professor FU Wei

Fudan University

Drug Design and Signal Transduction Mechanism on aminergic GPCR

Professor FU Xianjun

Shandong University of Traditional Chinese Medicine

In silico annotation of Mode-of-actions (MOAs) in the traditional cold, hot and neutral nature of Chinese medicines: bridge the gap

Professor GAO Qingzhi

Tianjin University

TBD

Doctor GU Jiangyong

Guangzhou University of Chinese Medicine

Quantitative Efficacy Evaluation Based on Biological Pathway

Professor HOU Tingjun

Zhejiang University

TBD

Doctor HU Qiyue

Jiangsu Heng Rui Medicine Co., Ltd.

Discovery of Potent and Orally Bioavailable Inhibitors of Human Uric Acid Transporter 1 (hURAT1)

Professor JIANG Fengchao

Huazhong University of Science and Technology

Research of MyD88 Lead Compound by Molecular Docking and Optimization Function

Professor JIANG Rishui

Qufu Normal University

Rational Design and Activity Analysis of New Polypeptide Drug Moleculars

Professor KONG Dexin

Huazhong Agricultural University

Application of 3D Biology-Related Spectrum in GPCR Subtype Selectivity Prediction

Professor LIU Zhenming

Peking University

TBD

Professor LUO Haibin

Sun Yat-Sen University

TBD

Doctor SHEN Lingling

NOVARTIS

Informatics in Chemistry idea tracking for drug design

Researcher SI Shuyi

Institute of Medicinal Biotechnology, Chinese Academy of Medical Sciences

Confirmation of New Anti-Metabolic and Anti-Infective Drugs and Discovery & Research of Primer

Professor TANG Yun

East China University of Science and Technology

Identification of Warning Substructure and Its Application in Drug Design

Professor WANG Cunxin

Beijing University of Technology

Research of Protein-RNA Interaction by Molecular Docking Method

Associate Professor WANG Jian

Shenyang Pharmaceutical University

Case Analysis of Drug Design Strategy in New Drug R&D

Researcher WANG Renxiao

Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences

TBD

Researcher XIAO Zhiyan

Institute of Materia Medica, Chinese Academy of Medical Sciences

Research on Application of Virtual Screening in Lead Structures of Anti-Metabolic Disease

Researcher YU Kunqian

Shanghai Institute of Materia Medica, Chinese Academy of Medical Sciences

TBD

Reports for Bioscience Session B: Biomacromolecule and Bioinformatics

Researcher FENG Jiannan

Institute of Basic Theory, Academy of Military Science

TBD

Researcher HU Qiannan

Tianjin Institute of Industrial Biotechnology, Chinese Academy of Sciences

Building of Design Technical System of One-Stop Microbial Cell Factory

Researcher HUANG Jingfei

Kunming Institute of Zoology, Chinese Academy of Sciences

Simulation Research of Multiple Body Tissue Metabolism of Individualized Diagnosis of Disease

Researcher LIN Dongqiang

Institute of Bioengineering, Zhejiang University

Rational design of mixed-mode ligands for antibody purification: molecular simulation approaches

Associate Professor LIU Bing

Tianjin University of Science & Technology

TBD

Researcher LIU Jinsong

Guangzhou Institutes of Biomedicine and Health, Chinese Academy of Sciences

Structural Insights into the Aminotransferase CrmG in Caerulomycin Biosynthesis

Doctor LIU Ming

Staison (Beijing) Biopharmaceuticals Co., Ltd.

Application of Bioinformatics in Antibody Engineering

Associate Professor LU Diannan

Tsinghua University

How does CO2 diffuse into Carbonic Anhydrase: a multi-scale molecular simulation study

Professor MAO Canxing

Southwest Jiaotong University

Cytotoxicity of a novel peptide P201 by down-regulation of the FoxM1 expression in cancer HepG2 cells

Researcher TANG Yalin

Institute of Chemistry, Chinese Academy of Sciences

Application of Molecular Simulation Technology in Design of New Probe for Cancer-Related RNA Secondary Structure Detection

沈百荣教授

Professor SHEN Bairong

苏州大学

Suzhou University

Computational Biomarker Discovery in the Big Data Era: from Translational Biomedical Informatics to Systems Medicine

Researcher YUE Junjie

Institute of Bioengineering, Academy of Military Medical Sciences

Application of Protein Structure Simulation in Molecular Design

Professor ZHANG Jian

Shanghai Jiao Tong University

Development of novel method on the evaluation of allosteric interactions

Lecturer ZHAO Xiaoyi

Capital Medical University

TBD

Professor ZHANG Ziding

China Agricultural University

TBD

Professor ZHAO Bo

Nanjing Normal university

TBD

Professor ZHAO Yilei

Shanghai Jiao Tong University

Formation Mechanism of Pre-reaction State and Macrolide for Erythrocin Biosynthesis DEBS Thioesterase

Professor ZHENG Qingchuan

Jilin University

Selectivity and Catalytic Mechanism of Important Protein of CYP Family to Substrate