Conference Program
Please click here to download the full programme book
Monday, August 3rd
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8:15-8:30
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Opening: ZHANG, Zenghui & LAI, Luhua
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Session 1 (Chair: LI, Zhiyuan)
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8:30-9:10
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TANG, Lei-Han
Hong Kong Baptist University
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Calibrated Intervention and Containment of the COVID-19 Pandemic
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9:10-9:50
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DONG, Hao
Nanjing University
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A stochastic particle dynamics model for predicting epidemics
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9:50-10:15
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ZHU, Huaiqiu
Peking University
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基于深度学习的病毒宿主预测方法
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Break
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Session 2 (Chair: DONG, Hao)
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10:25-11:05
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DING, Qiang
Tsinghua University
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Functional and Genetic Analysis of Viral Receptor ACE2 Orthologs Reveals a Broad Potential Host Range of SARS-CoV-2
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11:05-11:45
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LUO, Haibin
Sun Yat-Sen University
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Free energy perturbation-based virtual screening against COVID-19 and clinical validation
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11:45-12:10
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ZHANG, Lu
Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
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Role of 1’-Ribose Cyano Substitution for Remdesivir to Effectively Inhibit both Nucleotide Addition and Proofreading in SARS-CoV-2 Viral RNA Replication
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Break
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Session 3 (Chair: WANG, Yibo)
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13:30-14:10
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LAI, Luhua
Peking University
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Prediction of targeted cancer drug resistance
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14:10-14:50
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OUYANG, Defang
University of Macau
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Integrated computer-aided formulation design: A case study of andrographolide/ cyclodextrin ternary formulation
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14:50-15:15
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XIA, Kelin
Nanyang Technological University
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Topology Data Analysis (TDA) Based Machine Learning Models for Drug Design
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15:15-15:40
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WU, Ruibo
Sun Yat-Sen University
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GM-DockZn: A Geometry Matching based Docking Algorithm for Zinc Proteins
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Break
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Session 4 (Chair: WU, Ruibo)
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15:55-16:35
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WEI, Dongqing
Shanghai Jiao Tong University
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人工智能与精准药物发现：大数据时代的个性化药物设计
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16:35-17:15
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YANG, Yuedong
Sun Yat-Sen University
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Effective Deep Learning for Protein-drug interactions
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17:15-17:40
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LI, Zhe
Sun Yat-Sen University
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Development of FEP-ABFE method and its applications in drug discovery
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17:40-18:05
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WANG, Yibo
Changchun Institute of Applied Chemistry, Chinese Academy of Sciences
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靶向跨膜蛋白-蛋白相互作用的药物发现
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Break
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Session 5 (Chair: XIA, Kelin)
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19:30-20:10
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ZHAN, Changguo
University of Kentucky
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Power of computational design in drug discovery and development: A journey from in silico to clinical studies
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20:10-20:50
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ZHANG, Yingkai
New York University
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Integrating Machine Learning and Molecular Modelling for Drug Design
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20:50-21:30
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PEI, Jianfeng
Peking University
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AI-Assisted Drug Design
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Tuesday, August 4th
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Session 1 (Chair: WANG, Binju)
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8:30-9:10
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ZHOU, Huanxiang
University of Illinois at Chicago
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Correlated Segments and Fuzzy Membrane Association of Intrinsically Disordered Proteins
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9:10-9:50
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LIU, Yajun
Beijing Normal University
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Tuning Color and Activity of Calcium-regulated Photoprotein Luminescence
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9:50-10:15
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MEI, Ye
East China Normal University
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Adaptive QM/MM via the Reference-Potential Method
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Break
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Session 2 (Chair: MEI, Ye)
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10:25-11:05
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MU, Yuguang
Nanyang Technological University
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OnionNet: a multiple-layer inter-molecular contact based convolutional neural network for protein-ligand binding affinity prediction
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11:05-11:45
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ZHAO, Yilei
Shanghai Jiao Tong University
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Specific Regio- and Enantioselectivity of Fluostatin Conjugation
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11:45-12:10
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WANG, Binju
Xiamen University
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Deciphering the Enigmatic Oxygen Activation and Methane Oxidation Mechanisms by Particulate Methane Monooxygenase
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Break
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Session 3 (Chair: ZHU, Tong)
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13:30-14:10
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GAO, Yiqin
Peking University
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From dinucleotide to chromatin, a domain segregation perspective for chromatin structure change in development, differentiation, senescence and certain diseases
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14:10-14:50
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LI, Guohui
Dalian Institute of Chemical Physics, Chinese Academy of Sciences
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生物体系多尺度理论研究的方法发展及应用
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14:50-15:15
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HAN, Wei
Peking University Shenzhen Graduate School
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Bottom-Up Derived Flexible Water Model with Dipole and Quadrupole Moments for Multiscale Molecular Simulations
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15:15-15:40
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XIU, Peng
Zhejiang University
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A novel multiscale scheme to accelerate atomistic simulations of bio-macromolecules by adaptively driving coarse-grained coordinates
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Break
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Session 4 (Chair: HAN, Wei)
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15:55-16:35
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ZHANG, Zenghui
NYU Shanghai
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蛋白质相互作用及自由能计算研究
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16:35-17:15
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ZHANG, Linfeng
Beijing Institute of Big Data Research
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Learning assisted modeling for molecular simulation
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17:15-17:40
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ZHU, Tong
East China Normal University
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Force Field Development for Metalloproteins with Artificial Neural Networks
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17:40-18:05
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ZHANG, Zhiyong
University of Science and Technology of China
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Phase Separation of FUS-LC investigated by Multiscale Modeling
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Break
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Session 5
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19:30-21:30
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Flash Talk and Poster
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Wednesday, August 5th
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Session 1 (Chair: YU, Jin)
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8:15-8:55
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CUI, Qiang
Boston University
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Functional plasticity and evolutionary adaptation of allosteric regulation
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8:55-9:35
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HUANG, Xuhui
The Hong Kong University of Science and Technology
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Memory Kernels of Protein Conformational Dynamics
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9:35-10:00
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ZHU, Lizhe
The Chinese University of Hong Kong (Shenzhen)
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Assessing the performance of Travelling-salesman based Automated Path Searching (TAPS) on complex biomolecular systems
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Break
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Session 2 (Chair: ZHU, Lizhe)
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10:10-10:50
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SHAN, Yibing
D.E.Shaw Research
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Structural modeling of large biomolecular assemblies--case studies on full-length JAK2 kinase and on Ras-Raf signalosome
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10:50-11:30
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MA, Jianpeng
Fudan University
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TBA
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11:30-11:55
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LI, Jianing
The University of Vermont
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Targeting Stress-Related GPCRs for Next-Generation Pain Treatments
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11:55-12:20
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YU, Jin
University of California, Irvine
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Simulating Protein Stepping along DNA
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Break
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Session 3 (Chair: ZHAO, Suwen)
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13:30-14:10
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LI, Shuhua
Nanjing University
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TBA
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14:10-14:50
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CHEN, Haifeng
Shanghai Jiao Tong University
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Environmental Specific Precise Force Field for Intrinsically Disordered and Ordered Proteins
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14:50-15:15
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DUAN, Mojie
Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences
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The Regulation of Phosphorylation on the Structures and Interactions of Intrinsically Disordered Proteins
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15:15-15:40
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WANG, Beibei
University of Electronic Science and Technology of China
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Release of empty nanodiscs from charged droplets in the electrospray ionization process: A molecular dynamics study
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Break
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Session 4 (Chair: DUAN, Mojie)
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15:55-16:35
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MA, Jing
Nanjing University
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A Data-Driven Accelerated (DA2) Sampling Method for Searching Functional States of Proteins
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16:35-17:15
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LIU, Haiyan
University of Science and Technology of China
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Statistical energy functions for de novo protein design
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17:15-17:40
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ZHAO, Suwen
ShanghaiTech University
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Discovery of universal activation mechanism of class A GPCRs by residue-residue contact score
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17:40-18:05
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WANG, Yong
University of Copenhagen
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Integrative Ensemble Modeling of a Mitochondria Chaperone-Membrane Protein Complex Using Incomplete and Ambiguous Experimental Information
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Break
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Session 5 (Chair: SONG, Chen)
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19:30-20:10
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YANG, Wei
Florida State University
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Energy Sampling of Long-Timescale Biomolecular Dynamics: the Energy Flow Viewpoint
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20:10-20:50
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CHENG, Yuan-Chung
National Taiwan University
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Theoretical study on the dynamics of light harvesting in the Photosystem II
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20:50-21:30
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WEI, Guanghong
Fudan University
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Molecular simulation study of peptide self-assembly and amyloid fibril inhibition by natural small molecules
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Thursday, August 6th
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Session 1 (Chair: GONG, Haipeng)
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8:30-9:10
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ZHOU, Yaoqi
Griffith University
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Identifying molecular recognition features in intrinsically disordered regions of proteins by transfer learning
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9:10-9:50
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XU, Jinbo
Toyota Technological Institute at Chicago
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Latest development of deep learning for protein folding
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9:50-10:15
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GONG, Xinqi
Renmin University of China
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Multimer protein complex structure prediction by machine learning
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Break
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Session 2 (Chair: GONG, Xinqi)
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10:30-11:10
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XU, Xin
Fudan University
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New insights into the ion-π interactions
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11:10-11:50
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GONG, Haipeng
Tsinghua University
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Protein inter-residue distance prediction and enhanced sampling
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11:50-12:15
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YUAN, Shuguang
Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences
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Enhancing the Signaling of GPCRs via Orthosteric Ions
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Break
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Session 3 (Chair: ZHANG, Lei)
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13:30-14:10
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LI, Hao
University of California, San Francisco
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Deciphering the Genetic Determinants of Complex Human Traits through an Integrative Analysis of GWAS and Intermediate Molecular Trait Data
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14:10-14:50
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HAO, Nan
University of California, San Diego
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Divergent trajectories of single-cell aging
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14:50-15:30
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OUYANG, Qi
Peking University
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The free energy cost of oscillator synchronization
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Break
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Session 4 (Chair: LI, Zhiyuan)
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15:45-16:25
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LIU, Chenli
Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences
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Expanding at the right speed: an evolutionary stable strategy to colonize spatially extended habitats
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16:25-17:05
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ZHANG, Lei
Peking University
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Network design principle for dual function of adaptation and noise attenuation
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17:05-17:30
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WANG, Weikang
University of Pittsburgh
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Reconstruct cellular dynamics from single cell data
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17:30-18:10
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LIN, Jie
Harvard University
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Evolution of microbial traits under serial dilution
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Break
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Session 5 (Chair: LIU, Chenli)
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19:30-20:10
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CHEN, Luonan
Shanghai Institute of Biochemistry and Cell Biology, Chinese Academy of Sciences
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Constructing single cell specific networks
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20:10-20:50
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TANG, Chao
Peking University
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Oscillation, phase locking and Arnold tongues in pancreatic islets
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20:50-21:00
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Closing: TANG, Chao
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