Skip to content
@Gallicchio-Lab

Gallicchio-Lab

Pinned Loading

  1. AToM-OpenMM AToM-OpenMM Public

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

    Python 175 44

  2. 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 2

Repositories

Showing 10 of 27 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 175 44 1 2 Updated Aug 18, 2026
  • openmm-pyscf Public

    OpenMM/PySCF integration using PythonForce for QM and QM/MM quantum-mechanical modeling

    Gallicchio-Lab/openmm-pyscf's past year of commit activity
    Python 7 1 0 0 Updated Aug 17, 2026
  • 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++ 0 642 0 0 Updated May 28, 2026
  • sbdd-on-a-laptop Public
    Gallicchio-Lab/sbdd-on-a-laptop's past year of commit activity
    Jupyter Notebook 4 CC0-1.0 2 0 0 Updated May 19, 2026
  • water-transfer-method Public Forked from joezwu/water-transfer-method
    Gallicchio-Lab/water-transfer-method's past year of commit activity
    Python 0 1 0 0 Updated May 14, 2026
  • 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 2 CC-BY-4.0 29 0 1 Updated Dec 8, 2025
  • atm Public Forked from EricChen521/atm
    Gallicchio-Lab/atm's past year of commit activity
    Python 0 2 0 0 Updated Apr 3, 2025
  • coordinate-swapping-method Public

    Simulation input files for the paper: Relative Binding Free Energy Estimation of Congeneric Ligands and Macromolecular Mutants with the Alchemical Transfer with Coordinate Swapping Method

    Gallicchio-Lab/coordinate-swapping-method's past year of commit activity
    R 3 CC0-1.0 0 1 0 Updated Jan 20, 2025
  • 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 1 0 0 0 Updated Oct 10, 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 4 0 0 0 Updated Aug 23, 2024
View all repositories

People

This organization has no public members. You must be a member to see who’s a part of this organization.

Top languages

Loading…