Accelerating and Automating the Free Energy Perturbation Absolute Binding Free Energy Calculation with the RED-E Function-Reference-Cited by-同舟云学术

Accelerating and Automating the Free Energy Perturbation Absolute Binding Free Energy Calculation with the RED-E Function

Published:2023-12-04 Issue:24 Volume:63 Page:7755-7767
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Liu Runduo¹,Li Wenchao¹,Yao Yufen¹,Wu Yinuo¹,Luo Hai-Bin²³,Li Zhe¹^ORCID

Affiliation:

1. School of Pharmaceutical Sciences, Sun Yat-sen University, Guangzhou 510006, China

2. Key Laboratory of Tropical Biological Resources of Ministry of Education, School of Pharmaceutical Sciences, Hainan University, Haikou, Hainan 570228, China

3. Song Li’ Academician Workstation of Hainan University (School of Pharmaceutical Sciences), Yazhou Bay, Sanya 572000, China

Funder

National Key Research and Development Program of China

National Natural Science Foundation of China

Research Project

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.3c01670

Reference64 articles.

1. Docking and scoring in virtual screening for drug discovery: methods and applications

2. End-Point Binding Free Energy Calculation with MM/PBSA and MM/GBSA: Strategies and Applications in Drug Design

3. Accurate calculation of the absolute free energy of binding for drug molecules

4. Predictions of Ligand Selectivity from Absolute Binding Free Energy Calculations

5. Identify potent SARS-CoV-2 main protease inhibitors via accelerated free energy perturbation-based virtual screening of existing drugs

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