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@MobleyLab

Mobley Lab at UC Irvine

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

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  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 145 44

  2. alchemical-analysis alchemical-analysis Public

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

    Python 118 60

  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 109 19

  4. FreeSolv FreeSolv Public

    Experimental and calculated small molecule hydration free energies

    Python 104 53

  5. benchmarksets benchmarksets Public

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

    TeX 42 16

  6. Lomap Lomap Public archive

    Alchemical mutation scoring map

    Python 37 17

Repositories

Showing 10 of 55 repositories
  • slow-rotations Public
    MobleyLab/slow-rotations’s past year of commit activity
    Python 2 MIT 0 0 0 Updated Oct 10, 2024
  • chemper Public

    Repository for Chemical Perception Sampling Tools

    MobleyLab/chemper’s past year of commit activity
    Python 19 MIT 10 16 (1 issue needs help) 1 Updated Aug 13, 2024
  • qm-theory-benchmark Public
    MobleyLab/qm-theory-benchmark’s past year of commit activity
    Jupyter Notebook 3 MIT 0 0 0 Updated Jul 9, 2024
  • mobleylab.org Public

    Lab website

    MobleyLab/mobleylab.org’s past year of commit activity
    SCSS 4 MIT 1 0 0 Updated Jul 8, 2024
  • alchemical-analysis Public

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

    MobleyLab/alchemical-analysis’s past year of commit activity
    Python 118 MIT 60 24 (2 issues need help) 4 Updated May 24, 2024
  • gmx_fileprep Public

    Scripts for local gromacs input file preparation

    MobleyLab/gmx_fileprep’s past year of commit activity
    1 0 0 1 Updated Apr 21, 2024
  • Training Public

    Lab policies, training, style guides, etc.

    MobleyLab/Training’s past year of commit activity
    35 MIT 5 0 1 Updated Apr 1, 2024
  • T4_MSM Public

    Code and files for analyzing the discrete conformational states of T4 L99A

    MobleyLab/T4_MSM’s past year of commit activity
    Jupyter Notebook 0 MIT 0 0 0 Updated Mar 8, 2024
  • 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 145 CC-BY-4.0 44 8 0 Updated Feb 28, 2024
  • DEL_BB_design Public

    Computational enumeration of DNA-encoded libraries with various building block filtering and selection strategies

    MobleyLab/DEL_BB_design’s past year of commit activity
    Jupyter Notebook 3 2 0 0 Updated Jan 16, 2024
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