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Does Hamiltonian Replica Exchange via lambda-hopping enhance the sampling in alchemical binding free energy calculations?

Name: Does Hamiltonian Replica Exchange via lambda-hopping enhance the sampling in alchemical binding free energy calculations?
Creator: Procacci, Piero
Keywords: FEP, alchemy, lambda-hopping, drug design, HREM, enhanced sampling, FEP+

Research datakeyboard_double_arrow_right Dataset 19 Jun 2022 bah Publisher:Zenodo

Authors: Procacci, Piero;

doi: 10.5281/zenodo.6667201 , 10.5281/zenodo.6665605 , 10.5281/zenodo.6665606

Does Hamiltonian Replica Exchange via lambda-hopping enhance the sampling in alchemical binding free energy calculations?

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Abstract

t-REM HREM lamba-hopping/FEP+ tests on the APA molecule with ORAC (www.chim.unifi.it/orac) The untarred archive contains the following directories: t-rem -> contains input for gas-phase tests st-hrem -> contains input for solvated APA with solute tempering lam-hop -> contains input for solvated APA with lambda-hopping bin -> scripts for REM analysis lib -> APA starting conf and potential parameters for the runs see also README files inside each dir for further details

Related Organizations

University of Florence
Italy

Keywords

FEP, alchemy, lambda-hopping, drug design, HREM, enhanced sampling, FEP+

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