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Biophys J, May 1999, p. 2432-2438, Vol. 76, No. 5

COVOL: An Interactive Program for Evaluating Second Virial Coefficients from the Triaxial Shape or Dimensions of Rigid Macromolecules

Stephen E. Harding,* John C. Horton,* Susan Jones,# Janet M. Thornton,# and Donald J. Winzor§

 *National Centre for Macromolecular Hydrodynamics, University of Nottingham, Sutton Bonington, Leicestershire LE12 5RD, United Kingdom;  #Biomolecular Structure and Modelling Unit, Department of Biochemistry and Molecular Biology, University College, Darwin Building, Gower Street, London WC1 6BT, United Kingdom; and  §Centre for Protein Structure, Function and Engineering, Department of Biochemistry, University of Queensland, Brisbane, Queensland 4072, Australia

An interactive program is described for calculating the second virial coefficient contribution to the thermodynamic nonideality of solutions of rigid macromolecules based on their triaxial dimensions. The FORTRAN-77 program, available in precompiled form for the PC, is based on theory for the covolume of triaxial ellipsoid particles [Rallison, J. M., and S. E. Harding. (1985). J. Colloid Interface Sci. 103:284-289]. This covolume has the potential to provide a magnitude for the second virial coefficient of macromolecules bearing no net charge. Allowance for a charge-charge contribution is made via an expression based on Debye-Hückel theory and uniform distribution of the net charge over the surface of a sphere with dimensions governed by the Stokes radius of the macromolecule. Ovalbumin, ribonuclease A, and hemoglobin are used as model systems to illustrate application of the COVOL routine.

Biophys J, May 1999, p. 2432-2438, Vol. 76, No. 5
© 1999 by the Biophysical Society   0006-3495/99/05/2432/07  $2.00


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