Biomolecular simulation derived properties of LPS membranes that impact the structural and internal dynamics of transmembrane proteins are shown to exhibit good agreement with available experimental data within the time scale simulated, chosen force field and simulation conditions. The molecular model used offers an accurate representation of the LPS layer, including the high asymmetry and low fluidity characteristics of outer membranes. This contribution describes the data intensive analysis of the large molecular time trajectories generated for these systems using massively parallel computing resources.
Revised: February 12, 2008 |
Published: December 26, 2007
Citation
Soares T.A., and T. Straatsma. 2007.Towards Simulations of Outer Membrane Proteins in Lipopolysaccharide Membranes. In Computation in Modern Science and engineering: Proceedings of the International Conference on Computation Methods in Science and Engineering 2007 (ICCMSE 2007), edited by T. E. Simos and G. Maroulis, 963, 1375-1378. Melville, New York:American Institute of Physics.PNNL-SA-57148.doi:10.1063/1.2836008