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Mobley Lab at UC Irvine

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

Popular repositories

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

    HTML 89 31

  2. 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…

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  3. FreeSolv Public

    Experimental and calculated small molecule hydration free energies

    Python 59 36

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

    Python 59 48

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

    TeX 32 14

  6. Lomap Public

    Alchemical mutation scoring map

    Python 26 14