Toward an integrated computational environment for multiscale computational design of nanoscale Ion Channel semiconductors

Shreedhar Natarajan, Sameer Varma, Yuzhou Tang, Scott Parker, Jay Mashl, Eric Jakobsson

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

This paper describes the design and operation of an integrated multiscale computational environment for design of nanoscale ion channel semiconductors, the Ion Channel Workbench. The present work builds on an earlier multiscale calculation from our lab [1] in which we showed that this approach could provide a close correspondence to experimental electrophysiological data on potassium channels. The current paper advances the previous work by incorporation of multiscale into a single integrated computation, in which the results of calculation at one stage automatically feed as input to calculations at other stages. It also employs more advanced electrostatics and Brownian Dynamics techniques than the previous calculations. In addition, integration of molecular dynamics and transport Monte Carlo into the Ion Channel Workbench is being actively pursued.

Original languageEnglish (US)
Title of host publication2004 NSTI Nanotechnology Conference and Trade Show - NSTI Nanotech 2004
EditorsM. Laudon, B. Romanowicz
Pages147-150
Number of pages4
StatePublished - 2004
Event2004 NSTI Nanotechnology Conference and Trade Show - NSTI Nanotech 2004 - Boston, MA, United States
Duration: Mar 7 2004Mar 11 2004

Publication series

Name2004 NSTI Nanotechnology Conference and Trade Show - NSTI Nanotech 2004
Volume1

Other

Other2004 NSTI Nanotechnology Conference and Trade Show - NSTI Nanotech 2004
Country/TerritoryUnited States
CityBoston, MA
Period3/7/043/11/04

Keywords

  • Brownian dynamics
  • CAD
  • Electrostatics
  • Ion channels
  • Nanotubes

ASJC Scopus subject areas

  • General Engineering

Fingerprint

Dive into the research topics of 'Toward an integrated computational environment for multiscale computational design of nanoscale Ion Channel semiconductors'. Together they form a unique fingerprint.

Cite this