425264 Transport of Protein Shaped Colloids through Nanopores of Different Shapes

Monday, November 9, 2015
Exhibit Hall 1 (Salt Palace Convention Center)
Vincent Ustach, UC Davis, Davis, CA and Roland Faller, Chemical Engineering & Materials Science, UC Davis, Davis, CA

The development of devices employing protein transport through complex geometries is a critical problem in the fields of molecular separation, detection, analysis, and drug delivery. In order to observe dynamic behavior of such systems on relevant timescales using simulations, a newly developed coarse graining model for proteins has been employed to study transport in pores. In this model, a rigid surface of coarse-grain beads are spread evenly over the solvent accessible surface of a protein and assigned charges based on potential mapping of atomistic models. The hydrodynamics are resolved using lattice Boltzmann fluid. The computation effort is therefore vastly reduced while maintaining accurate descriptions of the excluded volume, electrostatic, and hydrodynamic effects that dominate protein transport. The model has been used to observe protein transport under confinement at various pore geometries and at different pH and ionic strength values.

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