(Topics include but are not limited to)
Topic 1: Computational Chemistry
molecular dynamic simulation
quantum chemical calculation
Drug Design and Virtual Screening
Research on Chemical Reaction Mechanism
Material Calculation and Performance Prediction
Machine Learning and Chemical Informatics
Molecular docking and ligand design
Electronic Structure Theory and Methods
Multi scale simulation and cross scale modeling
Computational catalysis and reaction pathway optimization
Topic 2: Drug Design
Drug Design and Computational Biology
Target based drug design
ligand-based drug design
Pharmaceutical Chemical Synthesis Design
computer aided drug design
Drug formulation design
Biological drug design
Topic Three: Molecular Dynamics
Whole atom and coarse-grained model
Enhanced sampling methods and acceleration techniques
Protein folding and conformational dynamics
Membrane protein and lipid bilayer simulation
Molecular Dynamics and Drug Design
Force field development and parameter optimization
Non equilibrium molecular dynamics
Solvation Effect and Ionic Environment Simulation
Combining molecular dynamics with machine learning
Mechanism of Interactions between Biomacromolecules