Journal Article

PreJuSER-5136

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Ground-state Properties of Tubelike Flexible Polymers

Vogel, T. ; Neuhaus, T.FZJ* ; Bachmann, M.FZJ* ; Janke, W.

2009
Springer Berlin

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Please use a persistent id in citations: http://hdl.handle.net/2128/28957  doi:10.1140/epje/i2009-10497-3

Abstract: In this work we investigate the structural properties of native states of a simple model for short flexible homopolymers, where the steric influence of monomeric side chains is effectively introduced by a thickness constraint. This geometric constraint is implemented through the concept of the global radius of curvature and affects the conformational topology of ground-state structures. A systematic analysis allows for a thickness-dependent classification of the dominant ground-state topologies. It turns out that helical structures, strands, rings, and coils are natural, intrinsic geometries of such tubelike objects.

Keyword(s): Adsorption (MeSH) ; Algorithms (MeSH) ; Computer Simulation (MeSH) ; Models, Chemical (MeSH) ; Pliability (MeSH) ; Polymers: chemistry (MeSH) ; Surface Properties (MeSH) ; Polymers ; J

Note: This work is partially supported by the DFG ( German Science Foundation) under Grant No. JA 483/24-1/2/3 and the Graduate School of Excellence "BuildMoNa". Some simulations were performed on the supercomputer JUMP of the John von Neumann Institute for Computing (NIC), Forschungszentrum Julich, under Grant No. hlz11.

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Contributing Institute(s):

1. Theorie der Weichen Materie und Biophysik (IFF-2)
2. Jülich Supercomputing Centre (JSC)
3. Theorie der Weichen Materie und Biophysik (IAS-2)

Research Program(s):

1. Scientific Computing (P41)
2. Kondensierte Materie (P54)

Appears in the scientific report 2009

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