TY - JOUR
T1 - First-principles study of the electronic and molecular structure of protein nanotubes
AU - Okamoto, Hajime
AU - Takeda, Kyozaburo
AU - Shiraishi, Kenji
N1 - Copyright:
Copyright 2017 Elsevier B.V., All rights reserved.
PY - 2001
Y1 - 2001
N2 - The electronic and molecular structures of protein nanotubes (PNT’s) have been investigated theoretically by first-principles electronic structure calculations. The results have been discussed in comparison to those of the polypeptide open chains (POC’s) and polypeptide closed rings (PCR’s) in order to give a systematic understanding. Focusing on the intra-ring and inter-ring hydrogen bonds (HB’s), we also investigate the PCR stacking mechanism. The present calculation reveals that PNT’s are semiconductors and that an extra proton in the tube interior has the potential to be an electron acceptor.
AB - The electronic and molecular structures of protein nanotubes (PNT’s) have been investigated theoretically by first-principles electronic structure calculations. The results have been discussed in comparison to those of the polypeptide open chains (POC’s) and polypeptide closed rings (PCR’s) in order to give a systematic understanding. Focusing on the intra-ring and inter-ring hydrogen bonds (HB’s), we also investigate the PCR stacking mechanism. The present calculation reveals that PNT’s are semiconductors and that an extra proton in the tube interior has the potential to be an electron acceptor.
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U2 - 10.1103/PhysRevB.64.115425
DO - 10.1103/PhysRevB.64.115425
M3 - Article
AN - SCOPUS:0035884466
VL - 64
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 0163-1829
IS - 11
ER -