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
Eli Lilly LRAP Award - ABCG2 charge model-based platform for rational drug design

Dr. Junmei Wang received an award from Eli Lilly's Research Award Program.

NEWS | 01 Jun 2024
PhD Program

Taoyu Niu has been admitted to a PhD program at University of Pittsburgh, School of Pharmacy. Congratulations to Taoyu!

NEWS | 01 Apr 2024
PhD Program

Fengyang Han has been admitted to a PhD program at New York University. Congratulations to Fengyang!

NEWS | 01 Apr 2024