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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Bibliographic Details
Published in:	Biochimica et biophysica acta Vol. 1834; no. 9; pp. 1722 - 1738
Main Authors:	Capece, Luciana, Boechi, Leonardo, Perissinotti, Laura L., Arroyo-Mañez, Pau, Bikiel, Damián E., Smulevich, Giulietta, Marti, Marcelo A., Estrin, Dario A.
Format:	Journal Article
Language:	English
Published:	Netherlands Elsevier B.V 01.09.2013
Subjects:	amino acids Animals carbon monoxide Computer Simulation fluorides Globin Globins - chemistry Globins - metabolism heme Heme protein Humans Ligands Molecular dynamics nitric oxide nitrites oxygen proteins QM/MM Quantum Theory Globin Molecular dynamics Heme protein QM/MM Computer simulation
ISSN:	1570-9639, 0006-3002, 1878-1454
Online Access:	Get full text
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