Title

Changing the Charge Distribution of B-helical Based Nanostructures Can Provide the Conditions for Charge Transfer

Document Type

Article

Publication Date

Fall 2007

Abstract

In this work we present a computational approach to the design of nanostructures made of structural motifs taken from left-handed b-helical proteins. Previously, we suggested a structural model based on the self-assembly of motifs taken from Escherichia coli galactoside acetyltransferase (Protein Data Bank 1krr, chain A, residues 131­165, denoted krr1), which produced a very stable nanotube in molecular dynamics simulations. Here we modify this model by changing the charge distribution in the innercore of the system and testing the effect of this changeon thestructural arrangement of the construct. Our results demonstrate that it is possible to generate the proper conditions for charge transfer inside nanotubes based on assemblies of krr1 segment.

Volume

93

Issue

1

First Page

245

Last Page

253

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