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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Detalles Bibliográficos
Autores principales: Silver, Nathaniel W., King, Bracken M., Nalam, Madhavi N. L., Cao, Hong, Ali, Akbar, Kiran Kumar Reddy, G. S., Rana, Tariq M., Schiffer, Celia A., Tidor, Bruce
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2013
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3827837/
https://www.ncbi.nlm.nih.gov/pubmed/24250277
http://dx.doi.org/10.1021/ct400383v

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