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Absolute protein binding free energy simulations for ligands with multiple poses, a thermodynamic path which avoids exhaustive enumeration of the poses

We propose a free energy calculation method for receptor-ligand binding, which have multiple binding poses that avoids exhaustive enumeration of the poses. For systems with multiple binding poses, the standard procedure is to enumerate orientations of the binding poses, restrain the ligand to each o...

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Pubblicato in:J Comput Chem
Autori principali: Sakae, Yoshitake, Zhang, Bin W., Levy, Ronald M., Deng, Nanjie
Natura: Artigo
Lingua:Inglês
Pubblicazione: 2019
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Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC7140983/
https://ncbi.nlm.nih.gov/pubmed/31621932
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.26078
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