INVESTIGADORES
CAPECE Luciana
artículos
Título:
Small ligand-globin interactions: Reviewing lessons derived from computer simulation
Autor/es:
LUCIANA CAPECE; LEONARDO BOECHI; LAURA L. PERISSINOTTI; PAU ARROYO MAÑEZ; DAMIAN A. BIKIEL; GIULIETTA SMULEVICH; MARCELO A. MARTI; DARIO A. ESTRIN
Revista:
Biochimica et Biophysica Acta - Proteins and Proteomics
Editorial:
Elsevier
Referencias:
Año: 2013 vol. 1834 p. 1722 - 1738
ISSN:
1570-9639
Resumen:
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. In the second part, we review studies for a variety of ligands such as O2, NO, CO, HS-, F-, and NO2 -
showing how the heme structure, proximal effects, and the interactions
with the distal amino acids can modulate protein-ligand binding. The
review presents mainly results derived from our previous works on the
subject, in the context of other theoretical and experimental studies
performed by others. The variety and extent of the presented data yield a
clear example of how computer simulation tools have, in the last
decade, contributed to our deeper understanding of small ligand
interactions with globins.