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Lookup NU author(s): Dr Daniel Cole
This is the authors' accepted manuscript of an article that has been published in its final definitive form by Royal Society of Chemistry, 2017.
For re-use rights please refer to the publisher's terms and conditions.
Free energy perturbation theory, in combination with enhanced sampling of protein-ligand binding modes, is evaluated in the context of fragment-based drug design, and used to design two new small-molecule inhibitors of the Aurora A kinase – TPX2 protein-protein interaction.
Author(s): Cole DJ, Janecek M, Stokes JE, Rossmann M, Faver JC, McKenzie GJ, Venkitaraman AR, Hyvönen M, Spring DR, Huggins DJ, Jorgensen WL
Publication type: Article
Publication status: Published
Journal: Chemical Communications
Print publication date: 28/08/2017
Online publication date: 02/08/2017
Acceptance date: 02/08/2017
Date deposited: 02/08/2017
ISSN (print): 1359-7345
ISSN (electronic): 1364-548X
Publisher: Royal Society of Chemistry
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