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Changing the Charge Distribution of ß-Helical-Based Nanostructures Can Provide the Conditions for Charge Transfer

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

^* School of Computer Science Faculty of Exact Sciences, Tel Aviv University, Tel Aviv 69978, Israel; Department of Chemical Engineering Escola Técnica Superior d'Enginyeria Industrial de Barcelona-Universitat Politécnica de Catalunya, 08028 Barcelona, Spain; Basic Research Program Science Applications International Corporation-Frederick, Center for Cancer Research Nanobiology Program National Cancer Institute, NCI-Frederick, Frederick, Maryland 21702; and Sackler Institute of Molecular Medicine, Department of Human Genetics, Sackler Faculty of Medicine, Tel Aviv University, Tel Aviv 69978, Israel

Correspondence: Address reprint requests to David Zanuy, Dept. of Chemical Engineering, ETSEIB-UPC, Diagonal 647, 08028 Barcelona, Spain. Tel.: 34-93-405-4447; Fax: 34-93-401-7150; E-mail: david.zanuy{at}upc.edu; or Ruth Nussinov, Center Cancer Research Nanobiology Program, NCI-Frederick, Bldg. 469, Rm. 151, Frederick, MD 21702. Tel.: 301-846-5579; Fax: 301-846-5598; E-mail: ruthn{at}ncifcrf.gov.

In this work we present a computational approach to the design of nanostructures made of structural motifs taken from left-handed ß-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.