QligFEP: an automated workflow for small molecule free energy calculations in Q

QligFEP: an automated workflow for small molecule free energy calculations in Q

Abstract The process of ligand binding to a biological target can be represented as the equilibrium between the relevant solvated and bound states of the ligand. This which is the basis of structure-based, rigorous methods such as the estimation of relative binding affinities by free energy perturba...

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Bibliographic Details
Main Authors: Willem Jespers, Mauricio Esguerra, Johan Åqvist, Hugo Gutiérrez-de-Terán
Format: Article
Language:English
Published: BMC 2019-04-01
Series:Journal of Cheminformatics
Subjects:
Free energy perturbation (FEP)
Molecular dynamics (MD)
Ligand binding
Application programming interface (API)
Dual topology
Online Access:http://link.springer.com/article/10.1186/s13321-019-0348-5

Internet

http://link.springer.com/article/10.1186/s13321-019-0348-5

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