Efficient Computation of Small-Molecule Configurational Binding Entropy and Free Energy Changes by Ensemble Enumeration-Reference-Cited by-同舟云学术

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

Published:2013-10-10 Issue:11 Volume:9 Page:5098-5115
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Silver Nathaniel W.¹,King Bracken M.²,Nalam Madhavi N. L.³,Cao Hong³,Ali Akbar³,Kiran Kumar Reddy G. S.³,Rana Tariq M.⁴,Schiffer Celia A.³,Tidor Bruce⁵

Affiliation:

1. Department of Chemistry and Computer Science and Artificial Intelligence Laboratory, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States

2. Department of Biological Engineering and Computer Science and Artificial Intelligence Laboratory, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States

3. Department of Biochemistry and Molecular Pharmacology, University of Massachusetts Medical School, Worcester, Massachusetts 01655, United States

4. Program in RNA Biology, Sanford-Burnham Medical Research Institute, La Jolla, California 92037, United States

5. Department of Biological Engineering, Department of Electrical Engineering and Computer Science, and Computer Science and Artificial Intelligence Laboratory, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct400383v

Reference77 articles.

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2. CHARMM: The biomolecular simulation program

3. The Amber biomolecular simulation programs

4. The statistical-thermodynamic basis for computation of binding affinities: a critical review

5. Empirical Scale of Side-Chain Conformational Entropy in Protein Folding

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