Computational study of the phosphoryl transfer catalyzed by a cyclin-dependent kinase

Chemistry - A European Journal

Volumn 13, Issue 30, 2007, Pages 8437-8444

  De Vivo, Marco ^a,c   Cavalli, Andrea ^a   Carloni, Paolo ^b   Recanatini, Maurizio ^a  

^a UNIVERSITY OF BOLOGNA   (Italy)

^b DEMOCRITOS NATIONAL SIMULATION CENTER   (Italy)

^c UNIVERSITY OF PENNSYLVANIA   (United States)

Author keywords

Density functional calculations; Enzymatic catalysis; Molecular dynamics; Reaction mechanisms; Transition state analogues

Indexed keywords

AMINO ACIDS; CADMIUM COMPOUNDS; CATALYSIS; COMPUTATION THEORY; DENSITY FUNCTIONAL THEORY; MOLECULAR DYNAMICS; POLYPEPTIDES;

CAR-PARRINELLO QM/MM SIMULATIONS; CYCLIN-DEPENDENT KINASE; PHOSPHORYL TRANSFER REACTION; POLYPEPTIDE SUBSTRATES; SERINE; THREONINE;

PHOSPHORIC ACID;

CYCLIN DEPENDENT KINASE; PHOSPHORUS DERIVATIVE;

ARTICLE; CATALYSIS; CHEMICAL STRUCTURE; ELECTRICITY; METABOLISM; QUANTUM THEORY;

CATALYSIS; CYCLIN-DEPENDENT KINASES; ELECTROSTATICS; MODELS, MOLECULAR; PHOSPHORUS COMPOUNDS; QUANTUM THEORY;

EID: 35348972491     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.200700044     Document Type: Article

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