INVESTIGADORES
SCHERLIS PEREL Damian Ariel
artículos
Título:
Modeling heme proteins using atomistic simulations.
Autor/es:
D. E. BIKIEL, L. BOECHI, L. CAPECE, A. CRESPO, P. M. DE BIASE, S. DI LELLA, M. C. GONZÁLEZ LEBRERO, M. A. MARTI, A. D. NADRA, L. L. PERISSINOTTI, D. A. SCHERLIS, D. A. ESTRIN.
Revista:
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Editorial:
ROYAL SOC CHEMISTRY
Referencias:
Año: 2006 vol. 8 p. 5611 - 5628
ISSN:
1463-9076
Resumen:
Heme proteins are found in all living organisms, and perform a wide variety of tasks rangingfrom electron transport, to the oxidation of organic compounds, to the sensing and transport ofsmall molecules. In this work we review the application of classical and quantum-mechanicalatomistic simulation tools to the investigation of several relevant issues in heme proteinschemistry: (i) conformational analysis, ligand migration, and solvation effects studied usingclassical molecular dynamics simulations; (ii) electronic structure and spin state energetics of theactive sites explored using quantum-mechanics (QM) methods; (iii) the interaction of hemeproteins with small ligands studied through hybrid quantum mechanicsmolecular mechanics(QM-MM) techniques; (iv) and finally chemical reactivity and catalysis tackled by a combinationof quantum and classical tools.
