Protein conformational transitions: The closure mechanism of a kinase explored by atomistic simulations

Journal of the American Chemical Society

Volumn 131, Issue 1, 2009, Pages 244-250

  Berteotti, Anna ^a   Cavalli, Andrea ^b,c   Branduardi, Davide ^d   Gervasio, Francesco Luigi ^d   Recanatini, Maurizio ^b   Parrinello, Michele ^d  

^a SCUOLA NORMALE SUPERIORE   (Italy)

^b UNIVERSITY OF BOLOGNA   (Italy)

^c ISTITUTO ITALIANO DI TECNOLOGIA   (Italy)

^d ETH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION LOOPS; ATOMISTIC DYNAMICS; ATOMISTIC LEVELS; ATOMISTIC SIMULATIONS; CLOSURE MECHANISMS; COMPUTATIONAL STUDIES; CONFORMATIONAL TRANSITIONS; CYCLIN-DEPENDENT KINASE; ENERGY CHANNELS; ENERGY PROFILE; FINAL STATE; GLOBAL MOTION; INITIAL STATE; SAMPLING METHOD; TWO-STEP MECHANISMS;

FREE ENERGY;

DYNAMICS;

ARGININE; CYCLIN DEPENDENT KINASE 5; GLUTAMIC ACID; NERVE PROTEIN; NEURONAL CDK5 ACTIVATOR (P25 P35); NEURONAL CDK5 ACTIVATOR (P25-P35);

ALPHA HELIX; ARTICLE; ATOM; COMPUTATIONAL FLUID DYNAMICS; CONFORMATIONAL TRANSITION; ENERGY TRANSFER; MOLECULAR DYNAMICS; PROTEIN CONFORMATION; PROTEIN DETERMINATION; PROTEIN FOLDING; PROTEIN INTERACTION; PROTEIN STRUCTURE; SIMULATION; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; ENZYME ACTIVATION; METABOLISM; PHOSPHORYLATION; PROTEIN SECONDARY STRUCTURE; THERMODYNAMICS;

COMPUTER SIMULATION; CYCLIN-DEPENDENT KINASE 5; ENZYME ACTIVATION; MODELS, CHEMICAL; MODELS, MOLECULAR; NERVE TISSUE PROTEINS; PHOSPHORYLATION; PROTEIN CONFORMATION; PROTEIN STRUCTURE, SECONDARY; THERMODYNAMICS;

EID: 62549151081     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja806846q     Document Type: Article

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