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...

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Bibliographic Details
Main Authors: Silver, Nathaniel W. (Contributor), King, Bracken Matheny (Contributor), Nalam, Madhavi N. L. (Author), Cao, Hong (Author), Ali, Akbar (Author), Kiran Kumar Reddy, G. S. (Author), Rana, Tariq M. (Author), Schiffer, Celia A. (Author), Tidor, Bruce (Contributor)
Other Authors: Massachusetts Institute of Technology. Computer Science and Artificial Intelligence Laboratory (Contributor), Massachusetts Institute of Technology. Department of Biological Engineering (Contributor), Massachusetts Institute of Technology. Department of Chemistry (Contributor), Massachusetts Institute of Technology. Department of Electrical Engineering and Computer Science (Contributor)
Format: Article
Language:English
Published: American Chemical Society (ACS), 2015-04-22T16:43:01Z.
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