Efficient Computation of Small-Molecule Configurational Binding Entropy and Free Energy Changes by Ensemble Enumeration

Efficient Computation of Small-Molecule Configurational Binding Entropy and Free Energy Changes by Ensemble Enumeration

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 binding of a seri...

Full description

Bibliographic Details
Main Authors: Silver, Nathaniel W., King, Bracken Matheny, Nalam, Madhavi N. L., Cao, Hong, Ali, Akbar, Kiran Kumar Reddy, G. S., Rana, Tariq M., Schiffer, Celia A., Tidor, Bruce
Other Authors: Massachusetts Institute of Technology. Computer Science and Artificial Intelligence Laboratory
Format: Article
Language:en_US
Published: American Chemical Society (ACS) 2015
Online Access:http://hdl.handle.net/1721.1/96700
https://orcid.org/0000-0002-3320-3969

Internet

http://hdl.handle.net/1721.1/96700
https://orcid.org/0000-0002-3320-3969

Similar Items