Protein Force Field Developments: Explicit and Implicit Strategies
Ray LUO
University of California, Irvine
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Development of an Effective Polarizable Bond Method for Bio-Molecular Simulation
Changge JI
East China Normal University
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Force Field Development with Density-Based Energy Decomposition Analysis
Yingkai ZHANG
New York University
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Modeling Protein-Ligand Interactions with Advanced Electrostatics
Pengyu REN
The University of Texas at Austin
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Explicit Polarization: Towards a Quantum Mechanical Force Field for Macromolecular Simulations
Jiali GAO
University of Minnesota
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Enzymatic Catalysis and Excited-State Dynamics of Bio-related Systems: Insight from QM/MM Simulations
Zexing CAO
Xiamen University
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Theoretical Studies of Polyatomic Reaction Dynamics
Donghui ZHANG
Dalian Institute of Chemical Physics, CAS
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Reduced Density Matrix-based Valence Bond Theory
Wei WU
Xiamen University
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Economic Basis Sets and Their Use in Ab Initio Calculations
Ruiqin ZHANG
City University of Hong Kong
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From Peptides to Crystals: Generating and Navigating Complex Free Energy Landscapes
Mark Tuckerman
New York University
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A Simple Theory for the Hofmeister Series
Yiqin GAO
Peking University
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Quantum Mechanics of Open Systems in Three Classes of Bath
Yijing YAN
The Hong Kong University of Science and Technology
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Nonequilibrium Quantum Dynamics Based on Complex Brownian Motion
Jiushu SHAO
Beijing Normal University
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Hydrogen Molecules in Nanoscale Cavities: Quantum Dynamics, Inelastic Neutron Scattering Spectroscopy, and a New and Unexpected Rule for H2@C60
Zlatko Bačić
New York University
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Constructing Kinetic Network Models to Study Functional Conformational Changes of Molecular Machines
Xuhui HUANG
The Hong Kong University of Science and Technology
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Fractional Charge Behavior and Band Gap Predictions with the XYG3 Type of Doubly Hybrid Density Functionals
Xin XU
Fudan University
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Fragmentation Methods: Bridging the Gap between Quantum Chemistry and Large Systems
Xiao HE
East China Normal University
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Novel Sunlight Driven Photocatalysts for Water Splitting from First Principles Calculations
Jinlong YANG
University of Science and Technology of China
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Non-Adiabatic Dynamic Simulation of Charge Transport in Photovoltaic Polymers
Zhigang SHUAI
Tsinghua University
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Free Energy Calculations of Membrane Systems and CADD
Dongqing WEI
Shanghai Jiaotong University
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