Dresden 2003 – wissenschaftliches Programm

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SYCN: Computational nanoscience - from materials to biology

SYCN 101: Computational Nanoscience: From Materials to Biology (Hauptvortr
äge)

SYCN 101.4: Hauptvortrag

Dienstag, 25. März 2003, 16:00–16:30, ZEU/160

Long-range electrostatic in molecular dynamics simulations of bioploymers: New methods and sample applications — •Paul Tavan, Gerald Mathias, Bernhard Egwolf, Heiko Carstens und Marco Nonella — Sektion Physik, LMU München, Oettingenstr. 67, 80538 München

Protein structure and dynamics is determined by elctrostatics. An adequate treatment of these long-range interactions is of key importance in molecular dynamics simulations of protein-solvent systems. We sketch a new approach, which combines fast multipole expansions up to distances of the size of the solvated protein with a continuum description of the bulk solvent at larger distances.

This molecular mechnics (MM) method has been used to explore the dipolar structure of pure water and the conformational dynamics of photoswitchable cyclic peptides. It has been combined with quantum mechanical (QM) density functional theory (DFT) into a QM/MM hybrid MD method particularly suited for the computation of vibrational spectra in condensed phase as is shown for the quinone cofactors in reaction centres of bacterial photosynthesis.