Optimization of Protein–Ligand Electrostatic Interactions Using an Alchemical Free-Energy Method-Reference-Cited by-同舟云学术

Optimization of Protein–Ligand Electrostatic Interactions Using an Alchemical Free-Energy Method

Published:2019-10-04 Issue:11 Volume:15 Page:6504-6512
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Wade Alexander D.¹^ORCID,Huggins David J.¹²³^ORCID

Affiliation:

1. TCM Group, Cavendish Laboratory, University of Cambridge, 19 J J Thomson Avenue, Cambridge CB3 0HE, U.K.

2. Tri-Institutional Therapeutics Discovery Institute, Belfer Research Building, 413 East 69th Street, 16th Floor, Box 300, New York 10021, United States

3. Department of Physiology and Biophysics, Weill Cornell Medicine, 1300 York Avenue, New York, New York 10065, United States

Funder

Engineering and Physical Sciences Research Council

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

http://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b00976

Reference54 articles.

1. Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field

2. Free Energy Methods in Drug Design: Prospects of “Alchemical Perturbation” in Medicinal Chemistry

3. Protein Thermostability Calculations Using Alchemical Free Energy Simulations

4. FESetup: Automating Setup for Alchemical Free Energy Simulations

5. Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical Considerations

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