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A test of ligand field molecular mechanics as an efficient alternative to QM/MM for modelling metalloproteins: the structures of oxidised type I copper centres

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Abstract

Ligand Field MolecularMechanics based on homoleptic model systems delivers accurate, unbiased geometries of complete mononuclear blue copper proteins about four orders of magnitude faster than comparable QM/MM calculations

Topics: QD
Publisher: ROYAL SOC CHEMISTRY
OAI identifier: oai:wrap.warwick.ac.uk:33418
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