Mobley Lab at UC Irvine
Mobley Lab at UC Irvine
drug-computing
Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by David Mobley.
FreeSolv
Experimental and calculated small molecule hydration free energies
alchemical-analysis
An open tool implementing some recommended practices for analyzing alchemical free energy calculations
basic_simulation_training
A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations (oriented towards molecular dynamics (MD)), providing some trai...
benchmarksets
Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards
blues
Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling
GuthrieSolv
Experimental small molecule hydration free energy dataset
SolvationToolkit
In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes