alchemical-free-energy-calculations

There are 2 repositories under alchemical-free-energy-calculations topic.

choderalab / openmmtools
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
openmm molecular-dynamics alchemical-free-energy-calculations integrators free-energy-calculations molecular-simulations python mcmc markov-chain-monte-carlo replica-exchange
Language:Python 235
choderalab / yank
An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
molecular-dynamics molecular-dynamics-simulation alchemical-free-energy-calculations drug-discovery free-energy openmm mskcc python alchemical free-energy-perturbation
Language:Python 172
Isra3l / ligpargen
molecular-dynamics molecular-dynamics-simulation opls opls-aa cm1a alchemical-free-energy-calculations monte-carlo-simulation
Language:Python 49
MobleyLab / HiMap
High Information Mapper (HiMap), successor of the Lead Optimization Mapper (LOMAP)
alchemical-free-energy-calculations cheminformatics chemistry graph-optimization
Language:Python 15
wehs7661 / REMD_analysis
A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations
molecular-dynamics replica-exchange alchemical-free-energy-calculations advanced-sampling-methods gromacs mbar free-energy-calculations
Language:Python 9
rajatkrpal / openmm_sdm_plugin
OpenMM plugin to implement single-decoupling method in alchemical free energy calculations
openmm-plugin openmm alchemical-free-energy-calculations single-decoupling-method molecular-dynamics
Language:C++ 5
Gallicchio-Lab / openmm_sdm_workflow
Example of the use of the single-decoupling method setup workflow
single-decoupling openmm alchemical-free-energy-calculations molecular-binding
Language:Python 2
wehs7661 / EXE_analysis
A repository for the development of data analysis tools for expanded ensemble (EXE) simulations
molecular-dynamics expanded-ensembles alchemical-free-energy-calculations advanced-sampling-methods
Language:Python 1
wehs7661 / MetaD_EXE_TestSys
A repository for the test systems for the development of alchemical metadynamics
metadynamics alchemical-free-energy-calculations expanded-ensembles molecular-dynamics-simulation
Language:Python 1
Gallicchio-Lab / femodel-tf-optimizer
Maximum likelihood estimation with TensorFlow of the parameters of an analytical model of alchemical molecular binding
tensorflow molrcular-binding alchemical-free-energy-calculations maximum-likelihood-estimation
Language:Python 0
kristofarkas / bioradical
Binding affinity calculator on Radical
alchemical-free-energy-calculations
Language:Python 0
sheenam1509 / self-rbfe
Input files for self-rbfe
alchemical-free-energy-calculations enhanced-sampling metadynamics-simulations rbfe alchemical-transfer-method conformational-sampling relative-binding
Language:R