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Royal Society of Chemistry, Chemical Science, 7(10), p. 2218-2227, 2019

DOI: 10.1039/c8sc04564j

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Predicting protein–ligand binding affinity and correcting crystal structures with quantum mechanical calculations: lactate dehydrogenase A

Journal article published in 2019 by Iva Lukac ORCID, Hend Abdelhakim ORCID, Richard A. Ward ORCID, Stephen A. St-Gallay ORCID, Judith C. Madden ORCID, Andrew G. Leach ORCID
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

Quantum calculations plus lipophilicity (log P) lead to usefully accurate predictions of binding affinity that allow correction of crystal structures.