Changing the charge distribution of beta-helical-based nanostructures can provide the conditions for charge transfer.

ABSTRACT: In this work we present a computational approach to the design of nanostructures made of structural motifs taken from left-handed beta-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 131-165, denoted krr1), which produced a very stable nanotube in molecular dynamics simulations. Here we modify this model by changing the charge distribution in the inner core of the system and testing the effect of this change on the structural 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. The electronic transfer would be ach

SUBMITTER: Haspel N 

PROVIDER: S-EPMC1914416 | biostudies-literature | 2007 Jul

REPOSITORIES: biostudies-literature