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Calculation of Cyclodextrin Binding Affinities: Energy, Entropy, and Implications for Drug Design

The second generation Mining Minima method yields binding affinities accurate to within 0.8 kcal/mol for the associations of α-, β-, and γ-cyclodextrin with benzene, resorcinol, flurbiprofen, naproxen, and nabumetone. These calculations require hours to a day on a commodity computer. The calculation...

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Detalhes bibliográficos
Main Authors: Chen, Wei, Chang, Chia-En, Gilson, Michael K.
Formato: Artigo
Idioma:Inglês
Publicado em: Biophysical Society 2004
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC1304776/
https://ncbi.nlm.nih.gov/pubmed/15339804
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1529/biophysj.104.049494
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