(331y) Molecular Dynamics Study Of Vibrational Signal Transmission In A Glycine Polypeptide

The miniaturization of current electronics technology has reached its physical and economic limits. Although molecules have been proposed as electronic devices, when information is encoded as electron charges and transmitted as electron currents may not be as successful with molecules as it was with semiconductor technologies such as CMOS. As devices shrink to atomistic dimensions, we face the problem that electrons are too large perturbations to the nanodevices. Due to this reason, several alternatives of encoding information have been proposed recently. Here, we present a molecular dynamics simulations study of a glycine polypeptide chain connected to gold nanoclusters. This system is being used as a proof of concept for the development of scenarios based on the transmission of vibronically encoded rather than electron current signals. The energetics and stability studies of the glycine peptide connected to gold clusters have been performed as the first step [1]. Although the linear glycine polypeptide is not stable and not able to stay attached to the gold clusters, it is suggested that a geometrically pre-relaxed of the peptide can be connected to the clusters and still being stable. We then focus on the theoretical exploration of using this system at terahertz frequencies for signal processing, and study the vibrational mode propagation through the polypeptide between the Au clusters using molecular dynamics simulations and analyzing the date with digital signal processing techniques to process, analyze and recover the signal after transmitting it for a few nanometers. New developments will be presented.

[1] L. Miao and J. M. Seminario, "Molecular dynamics simulations of the vibrational signature transfer from a glycine peptide chain to nanosized gold clusters," J. Phys. Chem. C, In Press.