TY - GEN
T1 - Molecular dynamical study on ion channeling through peptide nanotube
AU - Sumiya, Norihito
AU - Igami, Daiki
AU - Takeda, Kyozaburo
PY - 2011/12/1
Y1 - 2011/12/1
N2 - We theoretically study the possibility of ion channeling through peptide nanotubes (PNTs). After designing the minimal peptide nanorings (PNRs) and their aggregated form (peptide nanotubes, PNT) computationally, we carry out molecular dynamics (MD) calculations for cation channeling. The present MD calculations show that cation channeling through PNTs occurs. Furthermore, inter-ring hydrogen bonds (HBs) survive and maintain the tubular form of PNTs during cation channeling. We introduce mobility such that cation channeling can be evaluated quantitatively. As the ionic radius of the cation becomes smaller, the effective relaxation time τ becomes larger. Accordingly, mobilities of 10 -2∼10 -3[cm 2/volt/sec] are calculated. In contrast, when an anion (F -) passes through the PNT, the inter-ring HBs are broken, thus inducing breakdown of the peptide backbone. Consequently, H atoms from the broken HBs surround the channeling anion (F -) and halt its motion.
AB - We theoretically study the possibility of ion channeling through peptide nanotubes (PNTs). After designing the minimal peptide nanorings (PNRs) and their aggregated form (peptide nanotubes, PNT) computationally, we carry out molecular dynamics (MD) calculations for cation channeling. The present MD calculations show that cation channeling through PNTs occurs. Furthermore, inter-ring hydrogen bonds (HBs) survive and maintain the tubular form of PNTs during cation channeling. We introduce mobility such that cation channeling can be evaluated quantitatively. As the ionic radius of the cation becomes smaller, the effective relaxation time τ becomes larger. Accordingly, mobilities of 10 -2∼10 -3[cm 2/volt/sec] are calculated. In contrast, when an anion (F -) passes through the PNT, the inter-ring HBs are broken, thus inducing breakdown of the peptide backbone. Consequently, H atoms from the broken HBs surround the channeling anion (F -) and halt its motion.
KW - ion channel
KW - molecular dynamics
KW - peptide nanotube
UR - http://www.scopus.com/inward/record.url?scp=84855482246&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84855482246&partnerID=8YFLogxK
U2 - 10.1063/1.3666741
DO - 10.1063/1.3666741
M3 - Conference contribution
AN - SCOPUS:84855482246
SN - 9780735410022
T3 - AIP Conference Proceedings
SP - 1055
EP - 1056
BT - Physics of Semiconductors - 30th International Conference on the Physics of Semiconductors, ICPS-30
T2 - 30th International Conference on the Physics of Semiconductors, ICPS-30
Y2 - 25 July 2010 through 30 July 2010
ER -