Topic: alchemical-free-energy-calculations Goto Github
Some thing interesting about alchemical-free-energy-calculations
Some thing interesting about alchemical-free-energy-calculations
alchemical-free-energy-calculations,Nire Gradu Amaierako Lana osatzen duen errepositorioa da hau. Lan honetan dinamika molekularra eta transformazio alkimikoak erabiliz hainbat molekulen solbatazio energia askeak kalkulu dira.
User: beberasategi
alchemical-free-energy-calculations,A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
Organization: choderalab
Home Page: http://openmmtools.readthedocs.io
alchemical-free-energy-calculations,An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
Organization: choderalab
Home Page: http://getyank.org
alchemical-free-energy-calculations,Maximum likelihood estimation with TensorFlow of the parameters of an analytical model of alchemical molecular binding
Organization: gallicchio-lab
alchemical-free-energy-calculations,Example of the use of the single-decoupling method setup workflow
Organization: gallicchio-lab
alchemical-free-energy-calculations,
User: isra3l
alchemical-free-energy-calculations,Binding affinity calculator on Radical
User: kristofarkas
alchemical-free-energy-calculations,High Information Mapper (HiMap), successor of the Lead Optimization Mapper (LOMAP)
Organization: mobleylab
alchemical-free-energy-calculations,OpenMM plugin to implement single-decoupling method in alchemical free energy calculations
User: rajatkrpal
alchemical-free-energy-calculations,Input files for self-rbfe
User: sheenam1509
alchemical-free-energy-calculations,A repository for the development of data analysis tools for expanded ensemble (EXE) simulations
User: wehs7661
alchemical-free-energy-calculations,A repository for the test systems for the development of alchemical metadynamics
User: wehs7661
alchemical-free-energy-calculations,A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations
User: wehs7661
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