Literature DB >> 26626373

Preaveraged Hydrodynamic Interaction Revisited via Boundary Element Computations.

Sergio R Aragon1, David K Hahn1.   

Abstract

The effect of preaveraging the Oseen tensor to yield a scalar approximation is examined for transport problems of rigid objects with stick boundary conditions using new very high accuracy computational codes. Nearly exact computations are compared to analytical results and preaveraged results for spheroids and, similarly, for a set of three globular proteins. In agreement with previous work, we find that the error in translational diffusion is less than 1%. However, in the case of rotational diffusion and intrinsic viscosity, the error is sensitively dependent on shape. In the case of the axial component of the rotational diffusion, the error is about -34% independent of shape, but for the perpendicular component, the error starts at -30% (sphere) and decreases as the axial ratio increases and then yields a similar but positive error. For the instrinsic viscosity, the errors are around 10% near spherical and decrease toward the needle or disk shape. For the globular proteins, the errors are similar to those found for the ellipsoids near the spherical shape. The calculations show that preaveraging is acceptable only for translational diffusion of rigid objects.

Entities:  

Year:  2006        PMID: 26626373     DOI: 10.1021/ct050158f

Source DB:  PubMed          Journal:  J Chem Theory Comput        ISSN: 1549-9618            Impact factor:   6.006


  2 in total

1.  Polarizability and Kerr constant of proteins by boundary element methods.

Authors:  Sergio R Aragon; David K Hahn
Journal:  Colloids Surf B Biointerfaces       Date:  2006-11-28       Impact factor: 5.268

2.  Stagnation of flow in protein cavities by boundary element microhydrodynamics.

Authors:  Sergio R Aragon; David K Hahn
Journal:  J Phys Chem B       Date:  2009-03-05       Impact factor: 2.991

  2 in total

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