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Efficient Computation of Small-Molecule Configurational Binding Entropy and Free Energy Changes by Ensemble Enumeration
[Image: see text] Here we present a novel, end-point method using the dead-end-elimination and A* algorithms to efficiently and accurately calculate the change in free energy, enthalpy, and configurational entropy of binding for ligand–receptor association reactions. We apply the new approach to the...
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| Main Authors: | , , , , , , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American
Chemical Society
2013
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| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3827837/ https://ncbi.nlm.nih.gov/pubmed/24250277 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct400383v |
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