Resarch Field

Computer-Aided Drug Design

Protein-Protein Interaction Inhibitors

Molecular Simulations

Molecular Therapy

Drug-Protein and Drug-Membrane Interactions

All-atom and Coarse-Grained Molecular Dynamics Simulations

Molecular Docking

3D/4D QSAR Modeling

Virtual Screening of Ultra Large Libraries

Drug Repurposing

ADME/Tox Predictions

Therapeutic Activity Predictions

Combined Ligand-based and Target-Driven Based Algorithm Development

Protein Engineering

Pharmacophore Modeling

Machine Learning in AntiCancer Drug Design

Molecular Mechanism Analyses Using MM and QM Approaches

Protein Modeling

De Novo Drug Design


MM and QM Applications to Biological Systems