INVESTIGADORES
DEL POPOLO Mario Gabriel
artículos
Título:
H-bond refinement for electron transfer membrane-bound protein-protein complexes: cytochrome c oxidase and cytochrome c552
Autor/es:
DIEGO MASONE; FACUNDO CIOCCO ALOIA; MARIO G. DEL PÓPOLO
Revista:
COMPUTATIONAL BIOLOGY AND CHEMISTRY
Editorial:
ELSEVIER SCI LTD
Referencias:
Lugar: Amsterdam; Año: 2013 vol. 47 p. 31 - 36
ISSN:
1476-9271
Resumen:
In this study we propose a protocol to evaluate membrane-bound cytochrome c oxidase - cytochrome c552 docking candidates. An initial rigid docking algorithm generates docking poses of the cytochrome c oxidase?cytochrome c552, candidates are then aggregated into a 512-DPPC membrane model and solvated in explicit solvent. Molecular dynamic simulations are performed to induce conformational changes to membrane-bound protein complexes. Lastly each protein-protein complex is optimized in terms of its hydrogen bond network, evaluated energetically and ranked. The protocol is directly applicable to other membrane-protein complexes, such as protein-ligand systems.
