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Polymer chains as molecular dispensers. Monte Carlo simulations of simple models

Andrzej Sikorski ,  Łukasz Ołdziejewski 

Uniwersytet Warszawski, Wydział Chemii, Warszawa, Poland

Abstract

 

A simple model of molecular dispenser consisting of protein-like copolymers was designed. A coarse-grained model of polymer chains was used for this purpose. In this model we replaced a real polymer chain with a sequence of statistical segments connected by united atoms while all the atomic details were suppressed. Such a chain was restricted to a lattice of a [310] type, which was frequently used in simulations of polymers and biopolymers. Different macromolecular architectures were studied: linear chains and star-branched chains. Two kinds of polymer segments were defined: hydrophilic and hydrophobic ones (the HP model). The force field used consisted of the long-range contact potential between polymer segments and the attractive potential between a large spherical particle and the polymer. The properties of the model system were determined using the Parallel Tempering (the Replica Exchange) Monte Carlo sampling scheme. The hompolymer chain was adsorbed on the large particle, then polymer segments in loops (non-adsorbed) were changed to hydrophilic ones (process of "colouring") and crosslinks between some hydrophobic segments were introduced. It was shown that a chain prepared in a such way is sensitive to the particle size. The introduction of branching led to the increase of the selectivity.
 

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Presentation: Oral at VII Multidyscyplinarna Konferencja Nauki o Leku, by Andrzej Sikorski
See On-line Journal of VII Multidyscyplinarna Konferencja Nauki o Leku

Submitted: 2010-03-13 17:13
Revised:   2010-03-13 17:13