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@MobleyLab

Mobley Lab at UC Irvine

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

Popular repositories

  1. 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 135 40

  2. alchemical-analysis alchemical-analysis Public

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

    Python 110 58

  3. 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 102 17

  4. FreeSolv FreeSolv Public

    Experimental and calculated small molecule hydration free energies

    Python 95 53

  5. benchmarksets benchmarksets Public

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

    TeX 39 16

  6. Lomap Lomap Public archive

    Alchemical mutation scoring map

    Python 35 17

Repositories

2 results for all repositories written in Shell sorted by last updated
Showing 2 of 2 repositories
  • D3R_2018 Public

    This repositories contains all the relevant files and scripts we used in D3R Grand Challenge 2018.

    Shell 0 0 0 0 Updated Jun 27, 2019
  • D3R-2018-AutoDock-MMGBSA Public

    binding affinity ranking using MM-GBSA and AutoDock score in D3R 2018

    Shell 3 2 0 0 Updated Jun 21, 2019

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