Developing end-point methods for absolute binding free energy calculation using the Boltzmann-quasiharmonic model-Reference-Cited by-同舟云学术

Developing end-point methods for absolute binding free energy calculation using the Boltzmann-quasiharmonic model

Published:2022 Issue:10 Volume:24 Page:6037-6052
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Wickstrom Lauren¹,Gallicchio Emilio²³⁴,Chen Lieyang³⁴⁵,Kurtzman Tom³⁴⁵,Deng Nanjie⁶^ORCID

Affiliation:

1. Borough of Manhattan Community College, The City University of New York, Department of Science, New York, New York, USA

2. Department of Chemistry, Brooklyn College, The City University of New York, Brooklyn, New York, USA

3. PhD Program in Chemistry, Graduate Center of the City University of New York, New York, USA

4. PhD Program in Biochemistry, Graduate Center of the City University of New York, New York, USA

5. Department of Chemistry, Lehman College, The City University of New York, Bronx, New York, USA

6. Department of Chemistry and Physical Sciences, Pace University, New York, New York, USA

Abstract

EE-BQH (Effective Energy-Boltzmann-Quasiharmonic) is a new end-point method which combines the Boltzmann-Quasiharmonic model for configurational entropy with solvation free energy methods to compute the absolute binding free energy and dissect the thermodynamic forces in binding.

Funder

National Institutes of Health

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D1CP05075C

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