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Relative Binding Free Energy Calculations Applied to Protein Homology Models

A significant challenge and potential high-value application of computer-aided drug design is the accurate prediction of protein–ligand binding affinities. Free energy perturbation (FEP) using molecular dynamics (MD) sampling is among the most suitable approaches to achieve accurate binding free ene...

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Bibliografiske detaljer
Udgivet i:J Chem Inf Model
Main Authors: Cappel, Daniel, Hall, Michelle Lynn, Lenselink, Eelke B., Beuming, Thijs, Qi, Jun, Bradner, James, Sherman, Woody
Format: Artigo
Sprog:Inglês
Udgivet: 2016
Fag:
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC5777225/
https://ncbi.nlm.nih.gov/pubmed/28024402
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.6b00362
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