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DOI: 10.1039/A702600E (Paper) Reference Section for: Chem. Commun., 1997, 1271-1272

Transition-state structural refinement with GRACE and CHARMM: realistic modelling of lactate dehydrogenase using a combined quantum/classical method

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Vicente Moliner, Alexander J. Turner and Ian H. Williams

Abstract

A transition structure for reduction of pyruvate catalysed by lactate dehydrogenase is refined and characterised in hybrid quantum mechanical/molecular mechanical (AM1/CHARMM) calculations involving a fully flexible active-site region by means of a novel procedure (GRACE), and is remarkably similar to that calculated in vacuo.

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