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Mobley Lab at UC Irvine · GitHub

Mobley Lab at UC Irvine

Binding free energies, molecular interactions, solvation thermodynamics, and statistical mechanics of biomolecules

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University of California, Irvine
http://www.mobleylab.org

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drug-computing drug-computing Public

Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by David Mobley.

Jupyter Notebook 165 44
FreeSolv FreeSolv Public

Experimental and calculated small molecule hydration free energies

Python 142 56
alchemical-analysis alchemical-analysis Public

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

Python 140 62
basic_simulation_training basic_simulation_training Public

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 t…

TeX 119 20
benchmarksets benchmarksets Public

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

TeX 47 18
Lomap Lomap Public archive

Alchemical mutation scoring map

Python 42 17

Repositories

Type Language Sort

mobleylab.org Public
Lab website

MobleyLab/mobleylab.org's past year of commit activity

SCSS 5 MIT 1 0 0 Updated Aug 8, 2026
blues Public
Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling

MobleyLab/blues's past year of commit activity

Python 34 MIT 16 15 (6 issues need help) 6 Updated Jul 31, 2026
Training Public
Lab policies, training, style guides, etc.

MobleyLab/Training's past year of commit activity

35 MIT 5 0 0 Updated Jul 25, 2026
active-learning-notebooks Public
Jupyter notebooks for ligand optimization studies involving active learning

MobleyLab/active-learning-notebooks's past year of commit activity

Jupyter Notebook 7 MIT 2 1 0 Updated Jun 16, 2026
slow-rotations Public
readthedocs

MobleyLab/slow-rotations's past year of commit activity

Python 8 MIT 0 0 0 Updated Apr 8, 2026
FreeSolv Public
Experimental and calculated small molecule hydration free energies

MobleyLab/FreeSolv's past year of commit activity

Python 142 CC-BY-4.0 56 17 1 Updated Apr 3, 2026
waterNES Public
Workflows to calculate relative free energies using non-equilibrium switching for buried water molecules

MobleyLab/waterNES's past year of commit activity

Python 4 MIT 0 0 0 Updated Mar 22, 2026
slow-rotations-systems Public
Input files used for simulations to test slow-rotations

MobleyLab/slow-rotations-systems's past year of commit activity

Shell 2 0 0 0 Updated Jan 15, 2026
ssBind Public Forked from suleymanselim/ssBind

MobleyLab/ssBind's past year of commit activity

Python 1 MIT 2 0 0 Updated Nov 10, 2025
drug-computing Public
Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by David Mobley.

MobleyLab/drug-computing's past year of commit activity

Jupyter Notebook 165 CC-BY-4.0 44 8 0 Updated Mar 11, 2025

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