INQUIMAE   12526
INSTITUTO DE QUIMICA, FISICA DE LOS MATERIALES, MEDIOAMBIENTE Y ENERGIA
Unidad Ejecutora - UE
capítulos de libros
Título:
NO reactivity with globins as investigated through computer simulation
Autor/es:
MARCELO A. MARTI; LUCIANA CAPECE; AXEL BIDON-CHANAL; ALEJANDRO CRESPO; VICTOR GUALLAR; FRANCISCO JAVIER LUQUE; DARIO A ESTRIN
Libro:
Globins and Other Nitric Oxide-Reactive Proteins
Editorial:
Elsevier
Referencias:
Año: 2008; p. 477 - 498
Resumen:
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.