Protein dynamics and ligand migration interplay as studied by computer simulation

Since proteins are dynamic systems in living organisms, the employment of methodologies contemplating this crucial characteristic results fundamental to allow revealing several aspects of their function. In this work, we present results obtained using classical mechanical atomistic simulation tools...

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Detalles Bibliográficos
Autores principales: Arroyo-Mañez, P., Bikiel, D.E., Boechi, L., Capece, L., Di Lella, S., Estrin, D.A., Martí, M.A., Moreno, D.M., Nadra, A.D., Petruk, A.A.
Formato: JOUR
Materias:
Ligand migration
Molecular dynamics
Protein dynamics
amine oxidase (copper containing)
catalase
cytochrome P450
dehalogenase
hemoglobin
hemoprotein
hydrogenase
hydrolase
ligand
myoglobin
neuroglobin
nitric oxide
nitrophorin
unclassified drug
accelerated molecular dynamics
activated molecular dynamics
computer simulation
conformational transition
human
implicit ligand sampling
ligand binding
ligand migration
locally enhanced sampling
mathematical analysis
metadynamics
methodology
molecular dynamics
multiple steered molecular dynamic
nonhuman
Pichia angusta
priority journal
protein dynamics
protein energy landscape exploration
protein function
random activated molecular dynamics
review
thermodynamics
Binding Sites
Computer Simulation
Ligands
Models, Molecular
Molecular Dynamics Simulation
Proteins
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_15709639_v1814_n8_p1054_ArroyoManez
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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