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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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| Main Authors: | , , |
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| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
Biophysical Society
2004
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| Fag: | |
| Online adgang: | 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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