Recent advances in quantum mechanical/molecular mechanical calculations of enzyme catalysis: Hydrogen tunnelling in liver alcohol dehydrogenase and inhibition of elastase by α-ketoheterocycles

Theoretical Chemistry Accounts

Volumn 109, Issue 3, 2003, Pages 108-117

  Tresadern, Gary ^a   Faulder, Paul F ^a   Gleeson, M Paul ^a   Tai, Zubeir ^a   MacKenzie, Grant ^a   Burton, Neil A ^a   Hillier, Ian H ^a  

^a UNIVERSITY OF MANCHESTER   (United Kingdom)

Author keywords

Liver alcohol dehydrogenase; Methylamine dehydrogenase; Quantum mechanical molecular mechanical methods; Tunnelling; Variational transition state theory

Indexed keywords

ALCOHOL DEHYDROGENASE; AMINE DEHYDROGENASE; ELASTASE; ELASTASE INHIBITOR; ENZYME INHIBITOR; HYDROGEN; ISOTOPE; LIVER ENZYME; PROTEINASE INHIBITOR; SERINE PROTEINASE; ZINC;

AB INITIO CALCULATION; CHEMICAL MODEL; CONFERENCE PAPER; DRUG MECHANISM; ENZYME ACTIVE SITE; ENZYME DEGRADATION; ENZYME KINETICS; INTERMETHOD COMPARISON; ION TRANSPORT; MATHEMATICAL COMPUTING; MOLECULAR MECHANICS; MOLECULAR MODEL; MOLECULAR PROBE; PARAMETER; PROTEINASE INHIBITION; PROTON TRANSPORT; QUANTUM CHEMISTRY; QUANTUM MECHANICS; THEORETICAL MODEL;

EID: 0038732764     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-002-0416-0     Document Type: Conference Paper

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