Wednesday, 2 November 2005 - 4:19 PM
419e

Density-of-States Simulation of Collapse of Confined Heteropolymers

Yelena R. Sliozberg, Drexel University, 3141 Chestnut street, Philadelphia, PA 19104 and Cameron F. Abrams, Chemical and Biological Engineering, Drexel University, 3141 Chestnut street, Philadelphia, PA 19104.

The Wang-Landau Monte Carlo method of direct density-of-states calculation has been adapted for off-lattice simulation of mechanical confinement of a generic multiblock-copolymer undergoing a first-order folding transition. We developed a novel suite of trial moves, including a ``partial NVE MD'' move. Using this technique we have quantified the increase in thermal stability of a native ``folded'' state in a spherical confining geometry, measured as an increase in melting temperature with decreasing radius of the confining sphere. The degree of stabilization as a function of the confining sphere radius is shown to follow a simple scaling relationship in which the changes in the latent heat and entropies upon confinement are allowed to scale independently. It is hoped that an efficient density-of-states algorithm such as ours provides a new tool in pursuing a theoretical understanding of both the thermodynamics and kinetics of confined proteins.

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