3,418 research outputs found
Yang-Lee zeros and the helix-coil transition in a continuum model of polyalanine
We calculate the Yang-Lee zeros for characteristic temperatures of the
helix-coil transition in a continuum model of polyalanine. The distribution of
these zeros differs from predictions of the Zimm-Bragg theory and supports
recent claims that polyalanine exhibits a true phase transition. New estimates
for critical exponents are presented and the relation of our results to the
Lee-Yang theorem is discussed.Comment: 15 pages and 5 figure
Structural transitions in biomolecules - a numerical comparison of two approaches for the study of phase transitions in small systems
We compare two recently proposed methods for the characterization of phase
transitions in small systems. The usefulness of these techniques is evaluated
for the case of structural transition in alanine-based peptides.Comment: Accepted for publication in Int. J. Mol. Sci., to appear in a special
issue devoted to R.S. Berr
Helix Formation and Folding in an Artificial Peptide
We study the relation between -helix formation and folding for a
simple artificial peptide, Ala-Gly-Ala. Our data rely on
multicanonical Monte Carlo simulations where the interactions among all atoms
are taken into account. The free-energy landscape of the peptide is evaluated
for various temperatures. Our data indicate that folding of this peptide is a
two-step process: in a first step two -helices are formed which
afterwards re-arrange themselves into a U-like structure.Comment: 15 pages, with 9 eps figure
A new look at the 2D Ising model from exact partition function zeros for large lattice sizes
A general numerical method is presented to locate the partition function
zeros in the complex beta plane for large lattice sizes. We apply this method
to the 2D Ising model and results are reported for square lattice sizes up tp
L=64. We also propose an alternative method to evaluate corrections to scaling
which relies only on the leading zeros. This method is illustrated with our
data.Comment: 9 pages, Latex, 3 figures. To appear in Int. J. Mod. Phys.
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