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

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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. Promising agreement between theory and experiment highlights the potential for future use of system-specific force fields in computer-aided drug design.

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

  • This article is part of the themed collection: New Talent
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Publication details

The article was received on 10 Jan 2019, accepted on 26 Feb 2019 and first published on 27 Feb 2019


Article type: Research Article
DOI: 10.1039/C9MD00017H
Citation: Med. Chem. Commun., 2019, Advance Article

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

    D. J. Cole, I. Cabeza de Vaca and W. L. Jorgensen, Med. Chem. Commun., 2019, Advance Article , DOI: 10.1039/C9MD00017H

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