Mobley Lab at UC Irvine

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1. drug-computing drug-computingPublic

   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

2. FreeSolv FreeSolvPublic

   Experimental and calculated small molecule hydration free energies

   Python 141 56

3. alchemical-analysis alchemical-analysisPublic

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

   Python 140 62

4. basic_simulation_training basic_simulation_trainingPublic

   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

5. benchmarksets benchmarksetsPublic

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

   TeX 47 18

6. Lomap LomapPublic archive

   Alchemical mutation scoring map

   Python 42 17