Small ligand-globin interactions: Reviewing lessons derived from computer simulation

In this work we review the application of classical and quantum-mechanical atomistic computer simulation tools to the investigation of small ligand interaction with globins. In the first part, studies of ligand migration, with its connection to kinetic association rate constants (kon), are presented...

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Detalles Bibliográficos
Autores principales: Capece, L., Boechi, L., Perissinotti, L.L., Arroyo-Mañez, P., Bikiel, D.E., Smulevich, G., Marti, M.A., Estrin, D.A.
Formato: JOUR
Materias:
Computer simulation
Globin
Heme protein
Molecular dynamics
QM/MM
amino acid
cytochrome c
globin
heme
hemoglobin
ligand
nitrite
oxygen
hemoprotein
amino acid composition
article
binding site
computer simulation
conformation
controlled study
crystal structure
denitrifying bacterium
dissociation
equilibrium constant
Escherichia coli
experimental study
hydrogen bond
ligand binding
molecular dynamics
molecular mechanics
nonhuman
Paracoccus pantotrophus
Paramecium caudatum
point mutation
priority journal
protein protein interaction
proton transport
Pseudomonas aeruginosa
quantum mechanics
Raman spectrometry
reduction kinetics
site directed mutagenesis
Wolinella succinogenes
animal
chemistry
human
metabolism
quantum theory
review
Animals
Computer Simulation
Globins
Humans
Ligands
Quantum Theory
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_15709639_v1834_n9_p1722_Capece
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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