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

Nurit Haspel, David Zanuy, Jie Zheng, Carlos Aleman, Haim Wolfson, Ruth Nussinov

Research output: Contribution to journalArticlepeer-review

Abstract

In this work we present a computational approach to the design of nanostructures made of structural motifs taken from left-handed β-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 achieved by introducing different histidine ionization states in selected positions of the internal core of the construct, in addition to specific mutations with charged amino acids that altogether will allow the formation of coherent networks of aromatic ring stacking, salt-bridges, and hydrogen bonds.

Original languageEnglish
Pages (from-to)245-253
Number of pages9
JournalBiophysical Journal
Volume93
Issue number1
DOIs
StatePublished - Jul 2007

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