Hierarchy of Simulation Approaches for Charge Transport Simulation
01 Aug 2008 | Online Presentations | Contributor(s): Omar N Sobh, Umberto Ravaioli
General considerationsModel simulation hierarchyContinuum modelParticle Transport Monte Carlo modelExamples of simulationsUmberto Ravaioli - University of Illinois, Urbana-ChampaignNCN@Purdue Student Leadership TeamNetwork for Computational NanotechnologyThe Institute for Nanoelectronics and...
Molecular modeling of lipid bilayer edge and hybrid-MCMD method: Implementation and application
29 Apr 2008 | Online Presentations | Contributor(s): Yong Jiang
Introduction to mixed lipid systems, Hybrid Monte Carlo and MD (atomistic) algorithm for mixed lipid systems
Using Mass Spectrometry to Understand Membrane Organization
28 Mar 2008 | Online Presentations | Contributor(s): Mary Kraft
Our ability to engineer tissues and biomimetic devices hinges upon an understanding of the structure-function relationship in healthy and diseased cells. Our laboratory utilizes materials characterization, quantitative engineering principles, cell biology and chemistry to elucidate the influence...
Ion Selectivity in Synthetic and Natural Channels
31 Mar 2008 | Online Presentations | Contributor(s): Susan Rempe
Transport across membranes and nanopores can be characterized by static equilibrium properties as well as by nonequilibrium dynamic properties. For example, equilibrium selectivity properties of a nanopore can be characterized by the difference in interaction free energy for transferring one ion...
Modeling (Semi) Unstructured Proteins
26 Mar 2008 | Online Presentations | Contributor(s): Michael Colvin
The past century has seen tremendous progress in determining the biochemical and biophysical processes that constitute life. One exciting consequence of this understanding is the possibility of developing mathematical models of biological function that are accurate and even predictive. My...
Controlling Membrane Organization: Effects of pH, Ions, and composition
23 Mar 2008 | Online Presentations | Contributor(s): Jennifer Hovis
Our main research interests are in determining, at the molecular level, how cell membranes are organized and how that organization relates to function. The primary molecular building blocks of cell membranes are lipids, amphipathic molecules that assemble into two opposed leaflets forming a...
The Functional Protocell concept
23 Mar 2008 | Online Presentations | Contributor(s): Eric Jakobsson
We have invented and created the first prototype of the Functional Protocell.We define the “functional protocell" as a nanoporous solid surrounded by a membrane. The cavities in the solid can be filled with any desired electrolyte up to the limit of solubility. The surrounding membrane can...
Spectroscopy and Modeling to Infer Channel Structure and Function
23 Mar 2008 | Online Presentations | Contributor(s): Vishwanath Jogini
We are particularly interested in issues about ion permeation, ion selectivity, gating, and channel inhibitors. We are currently working on the KcsA channel, the OmpF porin, and the gramicidin A> channel. We are also spending our efforts in the development of new computational approaches for...