7 open source projects by MobleyLab

In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes

Experimental and calculated small molecule hydration free energies

Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling

Experimental small molecule hydration free energy dataset

An open tool implementing some recommended practices for analyzing alchemical free energy calculations

Alchemical mutation scoring map

Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards