Reaction mechanism of caspases: Insights from QM/MM Car-Parrinello simulations

Proteins: Structure, Function and Genetics

Volumn 52, Issue 2, 2003, Pages 212-224

  Sulpizi, M ^a,d   Laio, A ^b   VandeVondele, J ^b   Cattaneo, A ^a,c   Rothlisberger, Ursula ^b,d   Carloni, Paulo ^a,c  

^a SISSA   (Italy)

^b ETH ZURICH   (Switzerland)

^c INTERNATIONAL CENTRE FOR GENETIC ENGINEERING AND BIOTECHNOLOGY   (Italy)

^d EPFL   (Switzerland)

Author keywords

Caspases; Cysteine proteases; First principles calculations; QM MM; Reaction mechanism

Indexed keywords

CASPASE; CASPASE 3; CATHEPSIN; CYSTEINE PROTEINASE; PAPAIN; SOLVENT;

APOPTOSIS; ARTICLE; CALCULATION; ENZYME ACTIVITY; ENZYME MECHANISM; HYDROLYSIS; MOLECULAR MECHANICS; PRIORITY JOURNAL; PROTEIN FAMILY; PROTEIN TARGETING; QUANTUM MECHANICS; SIMULATION;

CASPASE 3; CASPASES; CATALYSIS; COMPUTATIONAL BIOLOGY; COMPUTER SIMULATION; CYSTEINE PROTEINASE INHIBITORS; HYDROLYSIS; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR STRUCTURE; QUANTUM THEORY;

EID: 0038675538     PISSN: 08873585     EISSN: None     Source Type: Journal    
DOI: 10.1002/prot.10275     Document Type: Article

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