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Monte Carlo simulation of the water in a channel with charges

By M.E. Green and J. Lewis

Abstract

A Monte Carlo simulation of water in a channel with charges suggests the existence of water in immobile, high density, essentially glasslike form near the charges. The channel model has a conical section with an opening through which water molecules can pass, at the narrow end of the cone, and a cylindrical section at the other end. When the charges are placed near the narrow section of the model, the "glass" effectively blocks the channel; with the charges removed, the channel opens. The effect can be determined from the rate of passage of the water molecules through the pore, from the average orientation of the water molecule, and from distortion of the distribution of molecules. In the simulations carried out to date, no external ions have been considered. In addition to the energy, the Helmholtz free energy has been calculated

Publisher: The Biophysical Society. Published by Elsevier Inc.
Year: 1991
DOI identifier: 10.1016/S0006-3495(91)82235-4
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