INQUIMAE   12526
INSTITUTO DE QUIMICA, FISICA DE LOS MATERIALES, MEDIOAMBIENTE Y ENERGIA
Unidad Ejecutora - UE
artículos
Título:
Modeling heme proteins using atomistic simulations
Autor/es:
D. E. BIKIEL; L. BOECHI; L. CAPECE; A. CRESPO; S. DI LELLA; P. DE BIASE; M.A. MARTI; A. NADRA; L.L. PERISSINOTTI; D.A. SCHERLIS; D.A. ESTRIN
Revista:
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Editorial:
RSC publishing
Referencias:
Año: 2006 vol. 8 p. 5611 - 5611
ISSN:
1463-9076
Resumen:
Heme proteins are found in all living organisms, and perform a wide variety of tasks ranging from electron transport, to the oxidation of organic compounds, to the sensing and transport of small molecules. In this work we review the application of classical and quantum-mechanical atomistic simulation tools to the investigation of several relevant issues in heme proteins chemistry: (i) conformational analysis, ligand migration, and solvation effects studied using classical molecular dynamics simulations; (ii) electronic structure and spin state energetics of the active sites explored using quantum-mechanics (QM) methods; (iii) the interaction of heme proteins with small ligands studied through hybrid quantum mechanics–molecular mechanics (QM-MM) techniques; (iv) and finally chemical reactivity and catalysis tackled by a combination of quantum and classical tools.