Issue 19, 2000
From the journal:

Chemical Communications

Flexible QM/MM modelling embraces alternative mechanisms for lactate dehydrogenase

Vicent Molinera  and  Ian H. Williams*b  

* Corresponding authors

a Departament de Ciències Experimentals, Universitat Jaume I, Box 224, Castellón, Spain

b Department of Chemistry, University of Bath, Bath, UK
E-mail: i.h.williams@bath.ac.uk

Abstract

A flexible AM1/CHARMM treatment finds two distinct mechanistic pathways across the megadimensional energy hypersurface computed for lactate dehydrogenase catalysed reduction of pyruvate to lactate: these differ in the timing of the hydride transfer and proton transfer components of the reaction.

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Article information

DOI
https://doi.org/10.1039/B005549M
Article type
Communication
Submitted
10 Jul 2000
Accepted
21 Aug 2000
First published
11 Sep 2000

Chem. Commun., 2000, 1843-1844

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Flexible QM/MM modelling embraces alternative mechanisms for lactate dehydrogenase

V. Moliner and I. H. Williams, Chem. Commun., 2000, 1843 DOI: 10.1039/B005549M

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