Computational modeling of enzymatic keto-enol isomerization reactions

Theoretical Chemistry Accounts

Volumn 108, Issue 2, 2002, Pages 71-84

  Feierberg, Isabella ^a   Åqvist, Johan ^a  

^a UPPSALA UNIVERSITY   (Sweden)

Author keywords

Empirical valence bond method; Enzyme catalysis; Free energy calculations; Keto enol isomerization; Molecular dynamics

Indexed keywords

ALCOHOL DERIVATIVE; KETONE DERIVATIVE; LACTOYLGLUTATHIONE LYASE; STEROID DELTA ISOMERASE; TRIOSEPHOSPHATE ISOMERASE;

CATALYSIS; CHEMICAL INTERACTION; CHEMICAL REACTION; COMPUTER SIMULATION; ELECTRICITY; ENERGY; ENZYME CHEMISTRY; HYDROGEN BOND; ISOMERISM; MOLECULAR DYNAMICS; MOLECULAR MODEL; MOLECULAR STABILITY; REVIEW;

EID: 0036025574     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-002-0365-7     Document Type: Review

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