COVOL: an interactive program for evaluating second virial coefficients from the triaxial shape or dimensions of rigid macromolecules.
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.
Harding
S E
SE
National Centre for Macromolecular Hydrodynamics, University of Nottingham, Sutton Bonington, Leicestershire LE12 5RD, United Kingdom. Steve.Harding@nottingham.ac.uk
Horton
J C
JC
Jones
S
S
Thornton
J M
JM
Winzor
D J
DJ
D000818:Animals; D055592:Biophysical Phenomena; D001703:Biophysics; D004573:Electrolytes / Q000737:chemistry; D006454:Hemoglobins / Q000737:chemistry; D006801:Humans; D046911:Macromolecular Substances; D008958:Models, Molecular; D010047:Ovalbumin / Q000737:chemistry; D011506:Proteins / Q000737:chemistry*; D012259:Ribonuclease, Pancreatic / Q000737:chemistry; D012984:Software; D012985:Software Design; D013816:Thermodynamics
D004573:Electrolytes; D006454:Hemoglobins; D046911:Macromolecular Substances; D011506:Proteins; D010047:Ovalbumin; D012259:Ribonuclease, Pancreatic