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...

Descripción completa

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

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3827837/
https://www.ncbi.nlm.nih.gov/pubmed/24250277
http://dx.doi.org/10.1021/ct400383v

Ejemplares similares