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- AToM-OpenMM Public
OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method
- openmm Public Forked from openmm/openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
- sbdd-on-a-laptop Public
- alchemical-best-practices Public Forked from alchemistry/alchemical-best-practices
Best practice document for alchemical free energy calculations going to livecoms journal
- 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
- analytical-model-transfer Public
Analytical model of coupling with corresponding data and optimized parameters to construct analytical model of transfer.
- receptor-hopping Public
Simulation input files for the paper "Binding Selectivity Analysis from Alchemical Receptor Hopping and Swapping Free Energy Calculations"
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