Monday, May 13, 2013 - 10:15am - 11:05am
Peter Kramer (Rensselaer Polytechnic Institute)
Intracellular transport is driven primarily by molecular motor
proteins, such as kinesin and dynein, which convert chemical energy
(stored in ATP) to directed motion along microtubules. Mathematical
models of this process typically involve stochastic elements to
describe the progress of binding and other chemical steps in the
molecular motor stepping cycle, as well as for the interaction of the
spatial dynamics with thermal fluctuations in the environment.
Experiments and models have been pursued for the last 20 years to
Friday, October 3, 2008 - 9:00am - 9:50am
François Gygi (University of California)
First-principles molecular dynamics (FPMD) is a simulation method that combines molecular dynamics with the accuracy of a quantum mechanical description of electronic structure. It is increasingly used to address problems of structure determination, statistical mechanics, and electronic structure of solids, liquids and nanoparticles. The high computational cost of this approach makes it a good candidate for use on large-scale computers. In order to achieve high performance on terascale and petascale computers, current FPMD algorithms have to be reexamined and redesigned.


Subscribe to RSS - Molecular