Research Roadmap
MMMP Roadmap of Generating High-Quality MM Models for Studying Protein-Ligand Interactions

Computation Tools for Protein-ligand interactions

Calculate binding free energies using multiple endpoint methods, re-rank docking poses using MMPB/GBSA-WSAS models

Antechamber · Parmchk2 · Residuegen2

Generate AMBER molecular mechanics models, calculate force field parameters and find best force field substitutes for molecule

ClickFF (Online GUI)

Evaluate and develop bonded force field parameter by simply clicking your mouse

Molecular Mechanical Database

Drug-Like Screening Databases (Drugs, Approved Drugs, Investigational Drugs, Experimental Drugs)
News & Events
NIH R01 Grant (1R01GM149705-01)

Dr. Junmei Wang received an R01 grant titled "AI-Powered Biased Ligand Design"

NEWS | 01 Aug 2023
PhD Program

Lianjin Cai has been accepted as a PhD student in the PSP program. Lianjin will continue his education in Wang Lab. Welcome Lianjin!

NEWS | 05 Apr 2023
NIH R01 Grant (1R01GM147673-01)

Dr. Junmei Wang received a R01 grant entitled "New Generation of general AMBER force field for biomedical research"

NEWS | 23 Sep 2022