Modeling of folding and unfolding mechanisms in alanine-based [alpha]-helical polypeptides
Article Abstract:
The experimental and calculation data for short alanine-based peptides embedded in water is used to model the mechanism of helix folding and unfolding and to calculate microscopically the free energy factors of alanine in the frame of helix coil conformational integrals. Monte Carlo numerical simulations of thermodynamics and kinetics for the 21 amino acid [alpha]-helical polypeptide Ac-A5(AAARA)3A-NMe are conducted and found to be in an agreement with the experimental results.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Tracing the critical loci of binary fluid mixtures using molecular simulation
Article Abstract:
Monte Carlo simulations are used to trace the critical loci for a number of binary mixtures and grand canonical Monte Carlo (GCMC) simulations with histogram reweighting and mixed-field finite-size scaling to determine the mixture critical lines. Qualitative agreement between simulations and experiments is found for all potentials, but none are able to quantitatively capture the abrupt increase in the critical temperature as methane is added to the system.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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An anisotropic united atoms (AUA) potential for thiophenes
Article Abstract:
Monte Carlo Gibbs ensemble and grand canonical simulations combined with histrogram reweighting techniques are performed to investigate the resulting phase equilibrium and the critical region of different molecules in thiophene family in order to test the proposed potential. Agreement with experimental densities, enthalpies of vaporization and saturation pressures are obtained in most of the cases.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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