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GTC ON-DEMAND

Molecular Dynamics
Presentation
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Simulations of Large Membrane Regions
Speakers:
Michela Taufer, Narayan Ganesan, Sandeep Patel
- University of Delaware
Abstract:
Learn how to study membrane-bound protein receptors by moving beyond the current state-of-the-art simulations that only consider small patches of physiological membranes. Towards this end, this session presents how to apply large-scale GPU-enabled computations of extended phospholipid bilayer membranes using a GPU code based on the CHARMM force field for MD simulations. Our code enables fast simulations of large membrane regions in NVT and NVE ensembles and includes different methods for the representation of the electrostatic interactions, i.e., reaction force field and Ewald summation (PME) methods. Performance and scientific results for dimyristoylphosphatidylcholine (PC) based lipid bilayers are presented.
 
Topics:
Molecular Dynamics, HPC and AI, Physics Simulation
Type:
Talk
Event:
GTC Silicon Valley
Year:
2010
Session ID:
2035
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