Berlin 2005 – wissenschaftliches Programm

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CPP: Chemische Physik und Polymerphysik

CPP 30: POSTER: Chemical physics

CPP 30.59: Poster

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

Transport and diffusion properties of macromolecules in solution — •Alexander Uvarov and Stephan Fritzsch — Universität Kassel, D–34132 Kassel, Germany

Accurate dynamical studies on macromolecules in solution are still a challenge for modern DNA and protein research. During the past decade, therefore, a large number of experiments and molecular dynamic simulations(MDS) have been carried out in order to understand the diffusion properties of macromolecules, i.e. their translational and rotational motion, if immersed into a solution. An alternative treatment of biomolecules is presided by statistical methods if they are described in terms of their molecular subsystems, the so–called beads, and if all information about the influence of the solvent on the dynamics of the macromolecule is incorporated to the friction tensors of the macromolecule.

In this contribution we utilize a recently described[1] the explicit expression for the friction tensors, in order to calculate their diffusion coefficient as function of the mass ratio of the molecules, relative to the mass of the solvent particles. In addition, we also study the effect of the transition between slip and stick boundary conditions by calculating the boundary condition coefficient of the macromolecule immersed in the solvent for different mass ratios as well as different bead–solvent potentials. The results from our semi–phenomenological theory are found to compare very well with MDS works over a wide range of mass ratios and at quite different temperatures and viscosities of the solvent[2].

[1] A. Uvarov and S. Fritzsche, Macrom. Theory and Simul., 13, 241 (2004);  [2] A. Uvarov and S. Fritzsch, Chem. Phys. Letters, (submited)