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@Gallicchio-Lab

Gallicchio-Lab

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  1. openmm-atmmetaforce-plugin openmm-atmmetaforce-plugin Public

    An OpenMM plugin that implements the Alchemical Transfer Potential

    C++ 37 7

  2. openmm_agbnp_plugin openmm_agbnp_plugin Public

    An OpenMM plugin implementing the AGBNP implicit solvent model

    C++ 6 1

  3. AToM-OpenMM AToM-OpenMM Public

    OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method

    Python 120 31

  4. femodel-tf-optimizer femodel-tf-optimizer Public

    Maximum likelihood estimation with TensorFlow of the parameters of an analytical model of alchemical molecular binding

    Python 2

Repositories

Showing 10 of 22 repositories
  • AToM-OpenMM Public

    OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method

    Gallicchio-Lab/AToM-OpenMM’s past year of commit activity
    Python 120 31 2 1 Updated Nov 3, 2024
  • analytical-model-transfer Public

    Analytical model of coupling with corresponding data and optimized parameters to construct analytical model of transfer.

    Gallicchio-Lab/analytical-model-transfer’s past year of commit activity
    Mathematica 0 0 0 0 Updated Oct 10, 2024
  • alchemical-best-practices Public Forked from alchemistry/alchemical-best-practices

    Best practice document for alchemical free energy calculations going to livecoms journal

    Gallicchio-Lab/alchemical-best-practices’s past year of commit activity
    Jupyter Notebook 1 CC-BY-4.0 18 0 0 Updated Sep 22, 2024
  • receptor-hopping Public

    Simulation input files for the paper "Binding Selectivity Analysis from Alchemical Receptor Hopping and Swapping Free Energy Calculations"

    Gallicchio-Lab/receptor-hopping’s past year of commit activity
    R 3 0 0 0 Updated Aug 23, 2024
  • openmm Public Forked from openmm/openmm

    OpenMM is a toolkit for molecular simulation using high performance GPU code.

    Gallicchio-Lab/openmm’s past year of commit activity
    C++ 0 531 0 0 Updated Jul 5, 2024
  • self-rbfe Public Forked from sheenam1509/self-rbfe

    Simulation Input files for self-RBFE project

    Gallicchio-Lab/self-rbfe’s past year of commit activity
    R 0 1 0 0 Updated May 11, 2024
  • femodel-tf-optimizer Public

    Maximum likelihood estimation with TensorFlow of the parameters of an analytical model of alchemical molecular binding

    Gallicchio-Lab/femodel-tf-optimizer’s past year of commit activity
    Python 0 2 0 0 Updated May 2, 2024
  • openmm-hip Public Forked from amd/openmm-hip
    Gallicchio-Lab/openmm-hip’s past year of commit activity
    C 0 7 0 0 Updated Apr 15, 2024
  • diffnet-tf Public

    Extended DiffNet implementation with TensorFlow 2

    Gallicchio-Lab/diffnet-tf’s past year of commit activity
    Python 1 GPL-3.0 0 0 0 Updated Dec 30, 2023
  • femto Public Forked from Psivant/femto

    A comprehensive toolkit for predicting free energies

    Gallicchio-Lab/femto’s past year of commit activity
    Python 0 MIT 7 0 0 Updated Dec 7, 2023
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