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A Combination of Docking, QM/MM Methods, and MD Simulation for Binding Affinity Estimation of Metalloprotein Ligands

To alleviate the problems in the receptor-based design of metalloprotein ligands due to inadequacies in the force-field description of coordination bonds, a four-tier approach was devised. Representative ligand-metalloprotein interaction energies are obtained by subsequent application of (1) docking...

Полное описание

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Библиографические подробности
Главные авторы: Khandelwal, Akash, Lukacova, Viera, Comez, Dogan, Kroll, Daniel M., Raha, Soumyendu, Balaz, Stefan
Формат: Artigo
Язык:Inglês
Опубликовано: 2005
Предметы:
Online-ссылка:https://ncbi.nlm.nih.gov/pmc/articles/PMC2896055/
https://ncbi.nlm.nih.gov/pubmed/16107143
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jm049050v
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