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- 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 - 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 - 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 - 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 - 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 - 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 - 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
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