Computation of protein–ligand binding free energies using quantum mechanical bespoke force fields-Reference-Cited by-同舟云学术

Computation of protein–ligand binding free energies using quantum mechanical bespoke force fields

Published:2019 Issue:7 Volume:10 Page:1116-1120
ISSN:2040-2503
Container-title:MedChemComm
language:en
Short-container-title:Med. Chem. Commun.

Author:

Cole Daniel J.¹²³⁴^ORCID,Cabeza de Vaca Israel⁵⁶⁷⁸^ORCID,Jorgensen William L.⁵⁶⁷⁸^ORCID

Affiliation:

1. School of Natural and Environmental Sciences

2. Newcastle University

3. Newcastle upon Tyne NE1 7RU

4. UK

5. Department of Chemistry

6. Yale University

7. New Haven

8. USA

Abstract

A quantum mechanical bespoke molecular mechanics force field is derived for the L99A mutant of T4 lysozyme and used to compute absolute binding free energies of six benzene analogs to the protein.

Funder

Engineering and Physical Sciences Research Council

National Institutes of Health

Publisher

Royal Society of Chemistry (RSC)

Subject

Pharmaceutical Science,Biochemistry,Drug Discovery,Molecular Medicine,Pharmacology,Organic Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2019/MD/C9MD00017H

Reference53 articles.

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

2. Efficient Drug Lead Discovery and Optimization

3. Predicting Binding Free Energies: Frontiers and Benchmarks

4. 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

5. Accuracy Assessment and Automation of Free Energy Calculations for Drug Design

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