Nanotech 2002 Vol. 2
Nanotech 2002 Vol. 2
Technical Proceedings of the 2002 International Conference on Computational Nanoscience and Nanotechnology

Biological Conduction Processes Chapter 4

Combining Computational Chemistry and Computational Electronics to Understand Protein Ion Channels

Authors: T. van der Straaten, S. Varma, S-W Chiu, J. Tang, N.R. Aluru, R.S. Eisenberg, U. Ravaioli and E. Jakobsson

Affilation: University of Illinois, United States

Pages: 60 - 63

Keywords: ion channels, computational electronics, molecular dynamics, electrostatics, electrodiffusion

Nanoscale computational engineering can be achieved by combining atomic and molecular scale methods of computational chemistry with coarser-grained continuum theories used in computational electronics. Each computational discipline is quite different; yet both must give the same results if they are done correctly. Here we apply both classes of simulation technique to the specific problem of computing ion current in protein channels. In the biological tradition, ion channels are transport enzymes, catalyzing the movement of ions from one side of a membrane to the other. In the tradition of nanodevices, ion channels can be viewed as transistors with unusual properties_exquisite sensitivity to specific environment factors and ability to self-assemble.

ISBN: 0-9708275-6-3
Pages: 504