2,586 research outputs found
On the conformational structure of a stiff homopolymer
In this paper we complete the study of the phase diagram and conformational
states of a stiff homopolymer. It is known that folding of a sufficiently stiff
chain results in formation of a torus. We find that the phase diagram obtained
from the Gaussian variational treatment actually contains not one, but several
distinct toroidal states distinguished by the winding number. Such states are
separated by first order transition curves terminating in critical points at
low values of the stiffness. These findings are further supported by
off-lattice Monte Carlo simulation. Moreover, the simulation shows that the
kinetics of folding of a stiff chain passes through various metastable states
corresponding to hairpin conformations with abrupt U-turns.Comment: 9 pages, 16 PS figures. Journal of Chemical Physics, in pres
Structure and stability of chiral beta-tapes: a computational coarse-grained approach
We present two coarse-grained models of different levels of detail for the
description of beta-sheet tapes obtained from equilibrium self-assembly of
short rationally designed oligopeptides in solution. Here we only consider the
case of the homopolymer oligopeptides with the identical sidegroups attached,
in which the tapes have a helicoid surface with two equivalent sides. The
influence of the chirality parameter on the geometrical characteristics, namely
the diameter, inter-strand distance and pitch, of the tapes have been
investigated. The two models are found to produceequivalent results suggesting
a considerable degree of universality in conformations of the tapes.Comment: 24 pages, 5 PS figures. Accepted to J. Chem. Phy
Intra-chain correlation functions and shapes of homopolymers with different architectures in dilute solution
We present results of Monte Carlo study of the monomer-monomer correlation
functions, static structure factor and asphericity characteristics of a single
homopolymer in the coil and globular states for three distinct architectures of
the chain: ring, open and star. To rationalise the results we introduce the
dimensionless correlation functions rescaled via the corresponding mean-squared
distances between monomers. For flexible chains with some architectures these
functions exhibit a large degree of universality by falling onto a single or
several distinct master curves. In the repulsive regime, where a stretched
exponential times a power law form (de Cloizeaux scaling) can be applied, the
corresponding exponents and have been obtained. The exponent
is found to be universal for flexible strongly repulsive coils
and in agreement with the theoretical prediction from improved higher-order
Borel-resummed renormalisation group calculations. The short-distance exponents
of an open flexible chain are in a good agreement with the
theoretical predictions in the strongly repulsive regime also. However,
increasing the Kuhn length in relation to the monomer size leads to their fast
cross-over towards the Gaussian behaviour. Likewise, a strong sensitivity of
various exponents on the stiffness of the chain, or on the number
of arms in star polymers, is observed. The correlation functions in the
globular state are found to have a more complicated oscillating behaviour and
their degree of universality has been reviewed. Average shapes of the polymers
in terms of the asphericity characteristics, as well as the universal behaviour
in the static structure factors, have been also investigated.Comment: RevTeX 12 pages, 10 PS figures. Accepted by J. Chem. Phy
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