Berlin 2005 – wissenschaftliches Programm

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CPP: Chemische Physik und Polymerphysik

CPP 30: POSTER: Chemical physics

CPP 30.56: Poster

Dienstag, 8. März 2005, 16:30–18:30, Poster TU D

Rotational Dynamics of Nonrigid Biomolecules in Solution: Influence of the Bead–Bead Interactions. — •Alexander Uvarov and Stephan Fritzsche — Universität Kassel, D–34132 Kassel, Germany

During the past decade, a large number of experiments and molecular dynamic simulations have been carried out in order to describe the statical and the dynamical properties of biomolecules. An alternative treatment of biomolecules is presided by statistical methods if they are described in terms of their molecular subsystems, the so–called beads of the macromolecule[1].

In this contribution we investigate the effects of the bead–bead interaction potential on the orientation and relaxation processes of the biomolecules immersed in the solvent. We present and discuss the explicit expression for the configuration–space distribution function of a non–rigid molecule which is immobilized on a surface. These function contains all the information about the interaction among the beads as well as the effects from the surrounding solvent particles and from the surface. Detailed computations for the distribution functions and the rotational diffusion coefficient of the macromolecule have been carried out for hookean, fene, and a dna–type bead–bead interaction. Results from our theory are then compared with other computations which are based on a rigid–rod model of the macromolecules[2].

[1] A. Uvarov and S. Fritzsche, Macrom. Theory and Simul., 13, 241 (2004); A. Uvarov and S. Fritzsch, Chem. Phys. Letters, (submitted)

[2] A. Uvarov and S. Fritzsche, J. Chem. Phys. 121, 6561, (2004)