The Wang Lab – Modeling Drug Molecules

王乾韬课题组 - 药物分子模拟

Research

Molecular Dynamic Simulation-Driven Drug Discovery


Protein-protein, protein-ligand interactions, which regulate the biologic signaling pathways, are all dynamic in nature. With the increasing computational power in recent years, we are keen to applying molecular dynamics (MD) simulation to all aspects of drug discovery projects. Our application covers the binding pose prediction, binding energy calculation, and mechanistic simulation of protein-protein, protein-ligand and protein-ligand-protein (e.g. PROTAC) systems. We have a particular interest in kinases, enzymes and membrane proteins.

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