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SYMM: Bio- and macromolecules at work - from motor proteins to soft actuators

SYMM 1: Symposium Bio- and macromolecules at work - from motor proteins to soft actuators

SYMM 1.4: Hauptvortrag

Mittwoch, 26. März 2003, 16:00–16:30, ZEU/160

Simulation of nanosystems: light-induced unidirectional motion — •Irmgard Frank — Ludwig-Maximilians-Universität München, Departement Chemie, Butenandtstr. 11, 81377 München

The drive towards miniaturization has initiated the development of molecular devices aiming at the construction of nanomachines. A very important step is the development of rotors on the basis of single molecules. Such systems rotate unidirectionally or move at least predominantly in one direction, e.g. upon irradiation with light [1]. While the basic concept is simple, it is not easy to construct, on a molecular basis, a system that fulfills all technical demands. Many molecules exhibit a rotational motion in the excited state, but mostly this motion is not unidirectional and/or does not span over 360 degrees. A link between simple theoretical models and the specific realisation is offered by quantumchemical simulations. With first-principles molecular dynamics and its extensions to excited states it is possible to simulate thermally induced processes in molecular systems as well as molecular motion initiated by irradiation [2]. Combination with classical molecular dynamics in a QM/MM scheme offers the possibility to study large systems such as proteins.
[1] N. Koumura, R. W. J. Zijlstra, R. A. van Delden, N. Harada, B. L. Feringa, Nature, 401, 152 (1999).
[2] I. Frank, J. Hutter, D. Marx und M. Parrinello, J. Chem. Phys., 108, 4060 (1998).