The intramolecular mechanism for the second proton transfer in triosephosphate isomerase (TIM): A QM/FE approach

Journal of Computational Chemistry

Volumn 24, Issue 1, 2003, Pages 46-56

  Alagona, Giuliano ^a   Ghio, Caterina ^a   Kollman, Peter A ^b  

^a CNR   (Italy)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

Ab initio Hartree Fock calculations; Enzyme field; Free energy perturbation; Molecular dynamics; MP2 correlation corrections; Reaction mechanism

Indexed keywords

COMPUTER SIMULATION; CRYSTAL STRUCTURE; ENZYMES; FINITE ELEMENT METHOD; FREE ENERGY; OXYGEN; PHOSPHATES; PROTONS; QUANTUM THEORY; TRANSPORT PROPERTIES;

INTRAMOLECULAR MECHANISM; SECOND PROTON TRANSFER; TRIOSEPHOSPHATE ISOMERASE;

MOLECULAR DYNAMICS;

PROTON; TRIOSEPHOSPHATE ISOMERASE;

ALGORITHM; ARTICLE; BIOLOGY; CATALYSIS; CHEMICAL STRUCTURE; CHEMISTRY; KINETICS; PROTEIN CONFORMATION; X RAY CRYSTALLOGRAPHY;

ALGORITHMS; CATALYSIS; COMPUTATIONAL BIOLOGY; CRYSTALLOGRAPHY, X-RAY; KINETICS; MODELS, MOLECULAR; MOLECULAR STRUCTURE; PROTEIN CONFORMATION; PROTONS; TRIOSE-PHOSPHATE ISOMERASE;

EID: 0037439844     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10153     Document Type: Article

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