Nitric Oxide Reactivity with Globins as Investigated Through Computer Simulation

This chapter reviews the application of classical and quantum-mechanical atomistic simulation tools used in the investigation of several relevant issues in nitric oxide reactivity with globins and presents different simulation strategies based on classical force fields: standard molecular dynamics,...

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Detalles Bibliográficos
Autores principales: Marti, M.A., Capece, L., Bidon-Chanal, A., Crespo, A., Guallar, V., Luque, F.J., Estrin, D.A.
Formato: SER
Materias:
globin
heme
hemoglobin
ligand
nitric oxide
oxygen
protein
myoglobin
truncated hemoglobin
chemical reaction
computer simulation
energy
molecular dynamics
molecular mechanics
mutant
Mycobacterium tuberculosis
nonhuman
oxygen affinity
parameter
priority journal
quantum mechanics
review
sampling
wild type
biomechanics
chemical structure
chemistry
comparative study
drug detoxification
energy metabolism
enzyme specificity
kinetics
metabolism
protein binding
protein folding
quantum theory
signal transduction
theoretical model
Biomechanics
Computer Simulation
Energy Metabolism
Globins
Heme
Kinetics
Metabolic Detoxication, Drug
Models, Molecular
Models, Theoretical
Myoglobin
Nitric Oxide
Oxygen
Protein Binding
Protein Folding
Quantum Theory
Signal Transduction
Substrate Specificity
Truncated Hemoglobins
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00766879_v437_n_p477_Marti
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
Descripción
Sumario:This chapter reviews the application of classical and quantum-mechanical atomistic simulation tools used in the investigation of several relevant issues in nitric oxide reactivity with globins and presents different simulation strategies based on classical force fields: standard molecular dynamics, essential dynamics, umbrella sampling, multiple steering molecular dynamics, and a novel technique for exploring the protein energy landscape. It also presents hybrid quantum-classical schemes as a tool to obtain relevant information regarding binding energies and chemical reactivity of globins. As illustrative examples, investigations of the structural flexibility, ligand migration profiles, oxygen affinity, and reactivity toward nitric oxide of truncated hemoglobin N of Mycobacterium tuberculosis are presented. © 2008 Elsevier Inc. All rights reserved.

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