Dresden 2003 – wissenschaftliches Programm

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SYCN: Computational nanoscience - from materials to biology

SYCN 102: Computational Nanoscience: From Materials to Biology (Poster, gemeinsam mit SYSE)

SYCN 102.21: Poster

Dienstag, 25. März 2003, 19:00–21:00, ZEU/160

Continuum description of solvent dielectrics in molecular dynamics simulations — •Bernhard Egwolf and Paul Tavan — Theoretische Biophysik, Lehrstuhl für BioMolekulare Optik, Ludwig-Maximilians-Universität München, Oettingenstr. 67, D-80538 München, Germany

We present a continuum approach [1] for efficient and accurate calculation of reaction field forces in classical molecular dynamics (MD) simulations of proteins in water. It describes the electrostatics of an arbitrarily shaped molecular system, which contains partially charged atoms and is embedded in a dielectric continuum representing the water. The reaction field is modeled by means of Gaussian distributed dipole densities localized at the atoms. The corresponding dipoles are numerically calculated by iteration from a system of linear equations. We show the quality of our method by comparisons (i) with an analytical solution, which is available for a perfectly spherical system, and (ii) with forces obtained from a MD simulation of a soluble protein in water.

[1] B. Egwolf and P. Tavan, J. Chem. Phys. (2003), in press.