First Principles-Based Modeling of materials: Towards Computational Materials Design
20 Apr 2006 | Online Presentations | Contributor(s): Alejandro Strachan
Molecular dynamics (MD) simulations with accurate, first principles-based interatomic potentials is a powerful tool to uncover and characterize the molecular-level mechanisms that govern the chemical, mechanical and optical properties of materials. Such fundamental understanding is critical to...
On Modeling Metabolic Systems
04 Jan 2007 | Online Presentations | Contributor(s): Doraiswami Ramkrishna
Modeling metabolism has been generally based on the numerouscellular reactions to be in steady state with respect to theexternal fluxes on the cell boundary. The essence of this"steady state" approach is the identification of all thereaction rates (fluxes), both external and internal to the...
Computing the Horribleness of Soft Condensed Matter
19 Oct 2007 | Online Presentations | Contributor(s): Eric Jakobsson
A great triumph of computer simulations 40 years ago was to make the liquid state of matter understandable in terms of physical interactions between individual molecules. Prior to the first simulations of liquid argon and liquid water in the 1960's, there was no quantitatively rigorous molecular...