TY - JOUR
T1 - Changing the charge distribution of β-helical-based nanostructures can provide the conditions for charge transfer
AU - Haspel, Nurit
AU - Zanuy, David
AU - Zheng, Jie
AU - Aleman, Carlos
AU - Wolfson, Haim
AU - Nussinov, Ruth
N1 - Funding Information:
This project has been funded in whole or in part with federal funds from the National Cancer Institute, National Institutes of Health (NIH), under contract number NO1-CO12400. The content of this publication does not necessarily reflect the view or policies of the Department of Health and Human Services, nor does mention of trade names, commercial products, or organization imply endorsement by the U.S. government. This research was supported (in part) by the Intramural Research Program of the NIH, National Cancer Institute, Center for Cancer Research. Part of the computer resources was generously provided by the Barcelona Supercomputer Center (BSC).
Funding Information:
We thank Steve Kent who, during his visit to the NCI-Frederick in the summer of 2005, suggested the usage of the self-assembled β-helices’ repeats for electron transfer. Computation times are provided by the National Cancer Institute’s Frederick Advanced Biomedical Supercomputing Center and by the NIH Biowulf.
PY - 2007/7
Y1 - 2007/7
N2 - 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.
AB - 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.
UR - https://www.scopus.com/pages/publications/34447270230
U2 - 10.1529/biophysj.106.100644
DO - 10.1529/biophysj.106.100644
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AN - SCOPUS:34447270230
SN - 0006-3495
VL - 93
SP - 245
EP - 253
JO - Biophysical Journal
JF - Biophysical Journal
IS - 1
ER -