Issue 14, 1997
From the journal:

Chemical Communications

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

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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Article information

DOI
https://doi.org/10.1039/A702600E
Article type
Paper

Chem. Commun., 1997, 1271-1272

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

V. Moliner, A. J. Turner and I. H. Williams, Chem. Commun., 1997, 1271 DOI: 10.1039/A702600E

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