The catalytic mechanism of peptidylglycine α-hydroxylating monooxygenase investigated by computer simulation

The molecular basis of the hydroxylation reaction of the Cα of a C-terminal glycine catalyzed by peptidylglycine α-hydroxylating monooxygenase (PHM) was investigated using hybrid quantum-classical (QM-MM) computational techniques. We have identified the most reactive oxygenated species and presented...

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Detalles Bibliográficos
Autores principales: Crespo, A., Martí, M.A., Roitberg, A.E., Amzel, L.M., Estrin, D.A.
Formato: JOUR
Materias:
Cytochrome P450 enzymes
Electron transfer (ET)
Peptidylglycine α-hydroxylating monooxygenase (PHM)
Quantum-classical (QM-MM)
Activation energy
Catalysts
Computer simulation
Ground state
Hydroxylation
Positive ions
Proteins
Quantum theory
Glycerol
ascorbic acid
cytochrome P450
glycine
hydrogen
peptidylglycine alpha hydroxylating monooxygenase
proton
reactive oxygen metabolite
solvent
unclassified drug
unspecific monooxygenase
article
carboxy terminal sequence
catalysis
chemical binding
computer simulation
electron transport
energy
enthalpy
hydroxylation
quantum mechanics
reduction
Catalysis
Computer Simulation
Hydrogen
Kinetics
Mixed Function Oxygenases
Models, Molecular
Multienzyme Complexes
Oxygen
Quantum Theory
Thermodynamics
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00027863_v128_n39_p12817_Crespo
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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