Paper Citing NAMD - Abstract
Wang, Yeng-Tseng; Lee, Wen-Jay; Su, Zhi-Yuan; Chen, Cheng-Lung
Carbon-nanotube-based artificial peptide channel: Transportation of small peptide under external electric field force
JOURNAL OF THE TAIWAN INSTITUTE OF CHEMICAL ENGINEERS, 42:724-726, SEP 2011
Transport of molecules through macromolecular pores is of considerable importance in many biological systems and nanoscale biosensors. In recent years, engineered carbon nanotubes (CNTs) have been developed to function as protein toxin transporters. We present molecular dynamics simulation of the small mastoparan-X peptide transporting through the single-walled CNT (SWCNT) under application of an external electric field force. The molecules studied include a small mastoparan-X peptide, a finite segment of carbon nanotube, and TIP3 water molecules. The external electric field vectors are 1.0, 2.0, 3.0, 4.0, and 10.0 kcal/(mol angstrom e), respectively. We show that under the external electric field vector of 1.0 kcal/(mol angstrom e), the transportation of mastoparan-X peptide through SWCNT was accomplished within 12 ns. Our results also show more external electric field vectors would speed up the transportation process. (C) 2011 Taiwan Institute of Chemical Engineers. Published by Elsevier B.V. All rights reserved.
