Artículos de revistas
H-bond refinement for electron transfer membrane-bound protein-protein complexes: cytochrome c oxidase and cytochrome c552
Fecha
2013-06Registro en:
Masone, Diego Fernando; Ciocco Aloia, Facundo; del Popolo, Mario Gabriel; H-bond refinement for electron transfer membrane-bound protein-protein complexes: cytochrome c oxidase and cytochrome c552; Elsevier; Computational Biology And Chemistry; 47; 6-2013; 31-36
1476-9271
Autor
Masone, Diego Fernando
Ciocco Aloia, Facundo
del Popolo, Mario Gabriel
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.