QM/MM simulation (B3LYP) of the RNase a cleavage-transesterification reaction supports a triester AN + DN associative mechanism with an O2′ H internal proton transfer

Journal of the American Chemical Society

Volumn 136, Issue 3, 2014, Pages 927-936

  Elsässer, Brigitta ^a   Fels, Gregor ^a   Weare, John H ^b  

^a UNIVERSITY OF PADERBORN   (Germany)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ASSOCIATIVE MECHANISMS; CLASSICAL MECHANISM; FREE-ENERGY CALCULATIONS; HYDROXYL-TERMINATED; NUCLEOPHILIC ATTACK; QUANTUM CHEMISTRY METHODS; REACTION COORDINATES; TRANSITION REGIONS;

ENZYMES; FREE ENERGY; HYDROLYSIS; QUANTUM CHEMISTRY;

TRANSESTERIFICATION;

ACID; BASE; HYDROXYL GROUP; OXYGEN; PHOSPHATE; PROTON; RIBONUCLEASE A; RIBOSE;

ARTICLE; CALCULATION; ENERGY; HYDROLYSIS; MECHANICS; MOLECULE; MOLECULE MECHANICS; NUCLEOPHILICITY; PROTON TRANSPORT; QUANTUM CHEMISTRY; QUANTUM MECHANICS; SIMULATION; TRANSESTERIFICATION;

ANIMALS; CATTLE; ESTERIFICATION; ESTERS; KINETICS; MODELS, MOLECULAR; PROTEIN CONFORMATION; PROTONS; QUANTUM THEORY; RIBONUCLEASE, PANCREATIC; RNA;

EID: 84892983046     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja406122c     Document Type: Article

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