Artículos de revistas
SERS, Molecular Dynamics and Molecular Orbital Studies of the MRKDV Peptide on Silver and Membrane Surfaces
Fecha
2011-03-17Registro en:
JOURNAL OF PHYSICAL CHEMISTRY C, Volume: 115, Issue: 10, Pages: 3982-3989, 2011
1932-7447
Autor
Aliaga, Alvaro E.
Ahumada, Hernán
Sepúlveda, K.
Gómez Jeria, Juan
Garrido, C.
Weiss López, Boris
Campos Vallette, Marcelo
Institución
Resumen
The MRKDV peptide, structurally associated
9 with an immunomodulatory protein, was studied using surface
10 enhanced Raman scattering (SERS), molecular dynamics (MD)
11 simulations, and quantum chemical calculations. The SERS
12 spectrum of the MRKDV peptide adsorbed on the silver surface
13 is dominated by signals coming from the guanidinium moiety of
14 the arginine amino acid (R). Guanidinium is the intrinsic probe
15 that drives the orientation of the peptide onto the silver surface.
16 Molecular mechanics and extended H€uckel calculations of a
17 model of MRKDV interacting with a silver surface support the
18 experimental results. MD calculations representing the evolution of the peptide toward a model membrane were also performed.
19 The guanidinium moiety interacts with the phospholipidic membrane surface. A hydrophobic C-terminal modification favors the
20 peptide membrane affinity.