Alchemical Transfer Approach to Absolute Binding Free Energy Estimation-Reference-Cited by-同舟云学术

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Alchemical Transfer Approach to Absolute Binding Free Energy Estimation

Published:2021-05-13 Issue:6 Volume:17 Page:3309-3319
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Wu Joe Z.¹²^ORCID,Azimi Solmaz¹³^ORCID,Khuttan Sheenam¹³^ORCID,Deng Nanjie⁴^ORCID,Gallicchio Emilio¹²³^ORCID

Affiliation:

1. Department of Chemistry, Brooklyn College of the City University of New York, New York, New York 11210-2889, United States

2. Ph.D. Program in Chemistry, The Graduate Center of the City University of New York, New York, New York 10016, United States

3. Ph.D. Program in Biochemistry, The Graduate Center of the City University of New York, New York, New York 10016, United States

4. Department of Chemistry and Physical Sciences, Pace University, New York, New York 10038, United States

Funder

National Science Foundation

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c00266

Reference49 articles.

1. Simonson, T. In Silico Drug Discovery and Design, 1st ed. Cavasotto, C. N., Ed. The Physical Basis of Ligand Binding; CRC Press, 2016; Chapter 11, pp 3–43.

2. Efficient Drug Lead Discovery and Optimization

3. Recent theoretical and computational advances for modeling protein–ligand binding affinities

4. Binding Energy Distribution Analysis Method (BEDAM) for Estimation of Protein−Ligand Binding Affinities

5. Inclusion of enclosed hydration effects in the binding free energy estimation of dopamine D3 receptor complexes

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