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Numerical Path-Integration Technique for the Calculation of Transport Properties

Published

Author(s)

E Kang, M Mansfield, Jack F. Douglas

Abstract

We present a new technique for the computation of both the translational diffusivity and the intrinsic viscosity of macromolecules, and apply it here to approximately 1000 different protein structures. The computed translational diffusivities and intrinsic viscosities are, to lowest order, proportional respectively to NR 1/3 and NR0, where NR is the number of amino acid residues in the protein. They also show some correlation with the shape of the molecule, as represented by the ratio m2 / m3, where m2 and m3 are, respectively, the middle and the smallest of the three principal moments of inertia. Comparisons with a number of experimental results are also performed, with results generally consistent to within experimental error.
Citation
Macromolecules
Volume
40

Keywords

diffusion coefficient, filler particles, intrinsic viacosity, measure of particle asymmetry, path integration, protein data bank, proteins

Citation

Kang, E. , Mansfield, M. and Douglas, J. (2007), Numerical Path-Integration Technique for the Calculation of Transport Properties, Macromolecules, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=852177 (Accessed June 22, 2024)

Issues

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Created March 12, 2007, Updated October 12, 2021