Improving Prediction Accuracy of Binding Free Energies and Poses of HIV Integrase Complexes Using the Binding Energy Distribution Analysis Method with Flattening Potentials-Reference-Cited by-同舟云学术

Improving Prediction Accuracy of Binding Free Energies and Poses of HIV Integrase Complexes Using the Binding Energy Distribution Analysis Method with Flattening Potentials

Published:2018-06-21 Issue:7 Volume:58 Page:1356-1371
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Xia Junchao¹^ORCID,Flynn William²,Levy Ronald M.²^ORCID

Affiliation:

1. Center for Biophysics and Computational Biology and Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, United States

2. Center for Biophysics and Computational Biology and Department of Chemistry, Temple University, Philadelphia, Pennsylvania 19122, United States

Funder

Division of Chemistry

National Institute of General Medical Sciences

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.8b00194

Reference75 articles.

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

2. Alchemical free energy methods for drug discovery: progress and challenges

3. Binding of Small-Molecule Ligands to Proteins: “What You See” Is Not Always “What You Get”

4. Efficient Drug Lead Discovery and Optimization

5. Calculation of Protein-Ligand Binding Affinities

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