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

Vicente Moliner; Alexander J. Turner; Ian H. Williams

doi:10.1039/a702600e

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

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

Department of Chemistry

University of Bath
Universitat Jaume I

Research output: Contribution to journal › Article › peer-review

72 Citations (SciVal)

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.

Original language	English
Pages (from-to)	1271-1272
Number of pages	2
Journal	Chemical Communications
Volume	1997
Issue number	14
DOIs	https://doi.org/10.1039/a702600e
Publication status	Published - 1 Jan 1997

ASJC Scopus subject areas

Catalysis
Electronic, Optical and Magnetic Materials
Ceramics and Composites
General Chemistry
Surfaces, Coatings and Films
Metals and Alloys
Materials Chemistry

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10.1039/a702600e

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title = "Transition-state structural refinement with GRACE and CHARMM: Realistic modelling of lactate dehydrogenase using a combined quantum/classical method",

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.",

author = "Vicente Moliner and Turner, \{Alexander J.\} and Williams, \{Ian H.\}",

year = "1997",

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doi = "10.1039/a702600e",

language = "English",

volume = "1997",

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journal = "Chemical Communications",

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TY - JOUR

T1 - Transition-state structural refinement with GRACE and CHARMM

T2 - Realistic modelling of lactate dehydrogenase using a combined quantum/classical method

AU - Moliner, Vicente

AU - Turner, Alexander J.

AU - Williams, Ian H.

PY - 1997/1/1

Y1 - 1997/1/1

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/0002709949

U2 - 10.1039/a702600e

DO - 10.1039/a702600e

M3 - Article

AN - SCOPUS:0002709949

SN - 1359-7345

VL - 1997

SP - 1271

EP - 1272

JO - Chemical Communications

JF - Chemical Communications

IS - 14

ER -

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

Abstract

ASJC Scopus subject areas

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