title: Charge conductivity in peptides: dynamic simulations of a bifunctional model supporting experimental data.
abstract: Our previous finding and the given mechanism of charge and electron transfer in polypeptides are here integrated in a bifunctional model involving electronic charge transfer coupled to special internal rotations. Present molecular dynamics simulations that describe these motions in the chain result in the mean first passage times for the hopping process of an individual step. This "rest and fire" mechanism is formulated in detail-i.e., individual amino acids are weakly coupled and must first undergo alignment to reach the special strong coupling. This bifunctional model contains the essential features demanded by our prior experiments. The molecular dynamics results yield a mean first passage time distribution peaked at about 140 fs, in close agreement with our direct femtosecond measurements. In logic gate language this is a strongly conducting ON state resulting from small firing energies, the system otherwise being a quiescent OFF state. The observed time scale of about 200 fs provides confirmation of our simulations of transport, a model of extreme transduction efficiency. It explains the high efficiency of charge transport observed in polypeptides. We contend that the moderate speed of weak coupling is required in our model by the bifunctionality of peptides. This bifunctional mechanism agrees with our data and contains valuable features for a general model of long-range conductivity, final reactivity, and binding at a long distance.
authors.affiliation: Institut für Physikalische und Theoretische Chemie, Technische Universität München, D-85747 Garching, Lichtenbergstrasse 4, Germany. schlag@ch.tum.de
authors.forename: E W
authors.initials: EW
authors.lastname: Schlag
authors.forename: S Y
authors.initials: SY
authors.lastname: Sheu
authors.forename: D Y
authors.initials: DY
authors.lastname: Yang
authors.forename: H L
authors.initials: HL
authors.lastname: Selzle
authors.forename: S H
authors.initials: SH
authors.lastname: Lin
mesh_terms: D003198:Computer Simulation; D004553:Electric Conductivity; D008956:Models, Chemical; D008958:Models, Molecular; D010455:Peptides / Q000737:chemistry*; D012399:Rotation
chemical_list: D010455:Peptides