Dresden 2009 – wissenschaftliches Programm
CPP 16.10: Poster
Dienstag, 24. März 2009, 14:00–16:30, P3
Assessing different mapping schemes for coarse grained simulations of peptide systems. — •Olga Bezkorovaynaya and Christine Peter — Max Planck Institute for Polymer Research
The study of organic/inorganic interfaces using theoretical methods became in the last years of central importance in many fields of condensed matter, material science and chemistry due to the large number of applications in current technology.
The aim of the present project is to explore the ability and the limitation of a coarse-graned (CG) model to reproduce structural and conformational properties of a peptide.
At first, it is necessary to devise a CG model and the corresponding potentials. Important aspects of the CG model are the mapping scheme, i. e. the relationship between the CG particles and the underlying atomistic coordinates; the intramolecular interaction potentials and the non-bonded potentials between CG particles. At this moment we are testing several CG mapping schemes for a short peptide (poly-alanine) with 24 atoms. We determined bonded potentials for the different CG models using Boltzmann inversion. We compared their ability to reproduce structural properties of the molecule that had been previously determined by atomistic simulation.
At a later stage we will extend this work to other peptides and peptides in proximity to a surface.