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Issue 6, 2020
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Modelling flexible protein–ligand binding in p38α MAP kinase using the QUBE force field

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Abstract

The quantum mechanical bespoke (QUBE) force field is used to retrospectively calculate the relative binding free energies of a series of 17 flexible inhibitors of p38α MAP kinase. The size and flexibility of the chosen molecules represent a stringent test of the derivation of force field parameters from quantum mechanics, and enhanced sampling is required to reduce the dependence of the results on the starting structure. Competitive accuracy with a widely-used biological force field is achieved, indicating that quantum mechanics derived force fields are approaching the accuracy required to provide guidance in prospective drug discovery campaigns.

Graphical abstract: Modelling flexible protein–ligand binding in p38α MAP kinase using the QUBE force field

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Supplementary files

Article information


Submitted
03 Nov 2019
Accepted
12 Dec 2019
First published
12 Dec 2019

Chem. Commun., 2020,56, 932-935
Article type
Communication

Modelling flexible protein–ligand binding in p38α MAP kinase using the QUBE force field

J. T. Horton, A. E. A. Allen and D. J. Cole, Chem. Commun., 2020, 56, 932
DOI: 10.1039/C9CC08574B

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