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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...

詳細記述

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書誌詳細
出版年:J Chem Inf Model
主要な著者: Cappel, Daniel, Hall, Michelle Lynn, Lenselink, Eelke B., Beuming, Thijs, Qi, Jun, Bradner, James, Sherman, Woody
フォーマット: Artigo
言語:Inglês
出版事項: 2016
主題:
オンライン・アクセス: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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