The ELLIPS suite of macromolecular conformation algorithms |
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Authors: | S E Harding John C Horton H Cölfen |
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Institution: | (1) National Centre for Macromolecular Hydrodynamics, University of Nottingham, Sutton Bonington, LE12 5RD, UK, GB |
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Abstract: | This paper describes a series of four programmes for the PC based on ellipsoidal representations of macromolecular shape
in solution using Universal shape functions. ELLIPS1 is based on simple ellipsoid of revolution models (where two of the three axes of the ellipsoid are fixed equal to each other).
If the user types in a value for a shape function from sedimentation or other types of hydrodynamic measurement, it will return
a value for the axial ratio of the ellipsoid. ELLIPS2 is based on the more general triaxial ellipsoid with the removal of the restriction of two equal axes. The user enters the
three semi-axial dimensions of the molecule or the equivalent two axial ratios and ELLIPS2 returns the value of all the hydrodynamic shape functions. It also works of course for ellipsoids of revolution. ELLIPS3 and ELLIPS4 do the reverse of ELLIPS2, that is they both provide a method for the unique evaluation of the triaxial dimensions or axial ratios of a macromolecule
(and without having to guess a value for the so-called „hydration”) after entering at least three pieces of hydrodynamic information:
ELLIPS3 requires EITHER the intrinsic viscosity with the second virial coefficient (from sedimentation equilibrium, light scattering
or osmometry) and the radius of gyration (from light or x-ray scattering) OR the intrinsic viscosity with the concentration
dependence term for the sedimentation coefficient and the (harmonic mean) rotational relaxation time from fluorescence depolarisation
measurements. ELLIPS4 evaluates the tri-axial shape of a macromolecule from electro-optic decay based Universal shape functions using another Universal
shape function as a constraint in the extraction of the decay constants.
Accepted: 1 November 1996 |
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Keywords: | Macromolecular shape Ellipsoids Hydrodynamics |
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