Meta-Analysis Reveals That Absolute Binding Free-Energy Calculations Approach Chemical Accuracy-Reference-Cited by-同舟云学术

Meta-Analysis Reveals That Absolute Binding Free-Energy Calculations Approach Chemical Accuracy

Published:2022-09-30 Issue:19 Volume:65 Page:12970-12978
ISSN:0022-2623
Container-title:Journal of Medicinal Chemistry
language:en
Short-container-title:J. Med. Chem.

Author:

Fu Haohao¹²^ORCID,Zhou Yan³⁴,Jing Xiang⁴,Shao Xueguang¹²^ORCID,Cai Wensheng¹²^ORCID

Affiliation:

1. Research Center for Analytical Sciences, Frontiers Science Center for New Organic Matter, College of Chemistry, Tianjin Key Laboratory of Biosensing and Molecular Recognition, State Key Laboratory of Medicinal Chemical Biology, Nankai University, Tianjin300071, China

2. Haihe Laboratory of Sustainable Chemical Transformations, Tianjin300192, China

3. School of Medicine, Nankai University, Tianjin300071, China

4. Department of Ultrasound, Tianjin Third Central Hospital, Tianjin300170, China

Funder

Natural Science Foundation of Tianjin City

National Natural Science Foundation of China

Frontiers Science Center for New Organic Matter, Nankai University

Haihe Laboratory of Sustainable Chemical Transformations

Publisher

American Chemical Society (ACS)

Subject

Drug Discovery,Molecular Medicine

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jmedchem.2c00796

Reference85 articles.

1. Advances in Computational Medicinal Chemistry: A Reflection on the Evolution of the Field and Perspective Going Forward

2. The Free Energy of Xenon Binding to Myoglobin from Molecular Dynamics Simulation

3. Thermodynamic stability of water molecules in the bacteriorhodopsin proton channel: a molecular dynamics free energy perturbation study

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

5. Absolute Binding Free Energies: A Quantitative Approach for Their Calculation

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