Predicting Relative Binding Affinity Using Nonequilibrium QM/MM Simulations-Reference-Cited by-同舟云学术

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Predicting Relative Binding Affinity Using Nonequilibrium QM/MM Simulations

Published:2018-10-26 Issue:12 Volume:14 Page:6613-6622
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Wang Meiting¹²,Mei Ye¹³^ORCID,Ryde Ulf²^ORCID

Affiliation:

1. State Key Laboratory of Precision Spectroscopy, School of Physics and Materials Science, East China Normal University, Shanghai 200062, China

2. Department of Theoretical Chemistry, Lund University, Chemical Centre, P.O. Box 124, SE-221 00 Lund, Sweden

3. NYU−ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai 200062, China

Funder

Vetenskapsr?det

Ministry of Education of the People's Republic of China

Knut och Alice Wallenbergs Stiftelse

China Scholarship Council

National Natural Science Foundation of China

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b00685

Reference73 articles.

1. Binding Free Energy Calculations for Lead Optimization: Assessment of Their Accuracy in an Industrial Drug Design Context

2. Computational Methods in Drug Discovery

3. Software and resources for computational medicinal chemistry

4. Approaches to the Description and Prediction of the Binding Affinity of Small-Molecule Ligands to Macromolecular Receptors

5. Calculation of Protein-Ligand Binding Affinities

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