|
Please contact us (amass-www at mit dot edu) if you are interested in
giving a talk. The following seminars will come in the near future:
Studies of DNA-CNT hybrid conformers
and peptide nanotube self-assembly with replica-exchange and
GPU accelerated coarse grain molecular dynamics simulations
Speaker:
Axel Kohlmeyer
Associate
Director at the Center for Molecular Modeling
University of
Pennsylvania
Time: 1:00 PM, Tuesday, May 5th 2009
Place: MIT, Building 56, Room 114
Abstract:
Classical molecular dynamics simulations are an
excellent tool to study self-assembly of biopolymers. However, the nature
and size of the investigated systems frequently result in kinetic trapping
and finite size effects, and the talk will present examples of how this
can be overcome with replica exchange (RE) all atom MD or coarse grain
(CG) models. The chemically motivated parametrization of the CMM coarse
grain model is introduced, and recent developments to combine CG-MD with
RE-MD on GPU accelerated linux clusters for unparalleled performance are
shown.
|
|
