VAD-MM/GBSA: A Variable Atomic Dielectric MM/GBSA Model for Improved Accuracy in Protein–Ligand Binding Free Energy Calculations-Reference-Cited by-同舟云学术

VAD-MM/GBSA: A Variable Atomic Dielectric MM/GBSA Model for Improved Accuracy in Protein–Ligand Binding Free Energy Calculations

Published:2021-05-20 Issue:6 Volume:61 Page:2844-2856
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Wang Ercheng¹,Fu Weitao¹,Jiang Dejun²^ORCID,Sun Huiyong¹,Wang Junmei³^ORCID,Zhang Xujun¹,Weng Gaoqi¹,Liu Hui¹^ORCID,Tao Peng³,Hou Tingjun¹^ORCID

Affiliation:

1. Innovation Institute for Artificial Intelligence in Medicine, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, Zhejiang 310058, China

2. College of Computer Science and Technology, Zhejiang University, Hangzhou 310058, China

3. Department of Pharmaceutical Sciences, University of Pittsburgh, Pittsburgh, Pennsylvania 15261, United States

Funder

National Natural Science Foundation of China

Natural Science Foundation of Zhejiang Province

Zhejiang Province

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.1c00091

Reference68 articles.

1. Binding affinity in drug design: experimental and computational techniques

2. The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities

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

4. Generalized Born Implicit Solvent Models for Biomolecules

5. Parametrized Models of Aqueous Free Energies of Solvation Based on Pairwise Descreening of Solute Atomic Charges from a Dielectric Medium

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