electrostatics – TechConnect Briefs

Micro Crumples for Self-Assembly of Field Emission Devices

Sambandan S., Palo Alto Research Center, US

We study the electrostatic properties of crumpled conducting films, in particular the effective vertical electric field. The inspiration for this work is the possibility of self-organizing field emission devices with aims to reduce the cost [...]

Biomolecule Electrostatic Optimization with an Implicit Hessian

Bardhan J.P., Lee J-H., Altman M.D., Leyffer S., Benson S., Tidor B., White J.K., Massachusetts Institute of Technology, US

Computational rational drug design is the application of computer simulation techniques to improve screening processes for new drugs or to design them de novo. The goal is to identify molecules that have high affinity and [...]

Toward an Integrated Computational Environment for Multiscale Computational Design of Nanoscale Ion Channel Semiconductors

Natarajan S., Varma S., Tang Y., Parker S., Mashl J., Jakobsson E., NCSA, US

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 [...]

Combining Computational Chemistry and Computational Electronics to Understand Protein Ion Channels

van der Straaten T., Varma S., Chiu S-W, Tang J., Aluru N.R., Eisenberg R.S., Ravaioli U., Jakobsson E., University of Illinois, US

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 [...]

Ionic Channels as Biodevices

Eisenberg R.S., Rush Medical Center, US

Ion channels are proteins with a hole down their middle of great biological and medical importance studied in thousand of laboratories. Ions move through channels of known structure obeying the relatively simple laws of electrodiffusion. [...]