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Lukac I, Abdelhakim H, Ward RA, et al. Predicting protein-ligand binding affinity and correcting crystal structures with quantum mechanical calculations: lactate dehydrogenase A. Chem Sci. 2019;10(7):2218-2227doi: 10.1039/c8sc04564j.
Lukac, I., Abdelhakim, H., Ward, R. A., St-Gallay, S. A., Madden, J. C., & Leach, A. G. (2019). Predicting protein-ligand binding affinity and correcting crystal structures with quantum mechanical calculations: lactate dehydrogenase A. Chemical science, 10(7), 2218-2227. https://doi.org/10.1039/c8sc04564j
Lukac, Iva, et al. "Predicting protein-ligand binding affinity and correcting crystal structures with quantum mechanical calculations: lactate dehydrogenase A." Chemical science vol. 10,7 (2019): 2218-2227. doi: https://doi.org/10.1039/c8sc04564j
Lukac I, Abdelhakim H, Ward RA, St-Gallay SA, Madden JC, Leach AG. Predicting protein-ligand binding affinity and correcting crystal structures with quantum mechanical calculations: lactate dehydrogenase A. Chem Sci. 2019 Jan 04;10(7):2218-2227. doi: 10.1039/c8sc04564j. eCollection 2019 Feb 21. PMID: 30881647; PMCID: PMC6388092.
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Chem Sci. 2019 Jan 04;10(7):2218-2227. doi: 10.1039/c8sc04564j. eCollection 2019 Feb 21.

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

Chemical science

Iva Lukac, Hend Abdelhakim, Richard A Ward, Stephen A St-Gallay, Judith C Madden, Andrew G Leach

Affiliations

  1. School of Pharmacy and Biomolecular Sciences , Liverpool John Moores University , Byrom Street , Liverpool , L3 3AF , UK . Email: [email protected].
  2. Chemistry, Oncology, IMED Biotech Unit , AstraZeneca , Cambridge , UK.
  3. Sygnature Discovery Ltd , Bio City, Pennyfoot St , Nottingham , NG1 1GF , UK.

PMID: 30881647 PMCID: PMC6388092 DOI: 10.1039/c8sc04564j

Abstract

Accurately computing the geometry and energy of host-guest and protein-ligand interactions requires a physically accurate description of the forces in action. Quantum mechanics can provide this accuracy but the calculations can require a prohibitive quantity of computational resources. The size of the calculations can be reduced by including only the atoms of the receptor that are in close proximity to the ligand. We show that when combined with log 

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