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Entropic and Enthalpic Contributions to Stereospecific Ligand Binding from Enhanced Sampling Methods
[Image: see text] The stereoselective binding of R- and S-propranolol to the metabolic enzyme cytochrome P450 2D6 and its mutant F483A was studied using various computational approaches. Previously reported free-energy differences from Hamiltonian replica exchange simulations, combined with thermody...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2013
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3904767/ https://www.ncbi.nlm.nih.gov/pubmed/24372516 http://dx.doi.org/10.1021/ci4006657 |