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The Potassium Ion Channel: Comparison of Linear Scaling Semiempirical and Molecular Mechanics Representations of the Electrostatic Potential

Bliznyuk, Andrei; Rendell, Alistair; Allen, Toby; Chung, Shin-Ho


The molecular electrostatic potential inside the potassium channel protein from Streptomyces lividans has been investigated using linear scaling semiempirical quantum chemical method, for a variety of geometries, with and without solvating water molecules. The results are compared with those given by a number of popular molecular mechanics force-fields. The difference between the quantum and molecular mechanics electrostatic potentials due to the protein exceeds 30 kcal/mol within the narrow...[Show more]

CollectionsANU Research Publications
Date published: 2001
Type: Journal article
Source: Journal of Physical Chemistry B
DOI: 10.1021/jp013069h


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