title: COVOL: an interactive program for evaluating second virial coefficients from the triaxial shape or dimensions of rigid macromolecules.
abstract: 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.
authors.affiliation: National Centre for Macromolecular Hydrodynamics, University of Nottingham, Sutton Bonington, Leicestershire LE12 5RD, United Kingdom. Steve.Harding@nottingham.ac.uk
authors.forename: S E
authors.initials: SE
authors.lastname: Harding
authors.forename: J C
authors.initials: JC
authors.lastname: Horton
authors.forename: S
authors.initials: S
authors.lastname: Jones
authors.forename: J M
authors.initials: JM
authors.lastname: Thornton
authors.forename: D J
authors.initials: DJ
authors.lastname: Winzor
mesh_terms: 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
chemical_list: D004573:Electrolytes; D006454:Hemoglobins; D046911:Macromolecular Substances; D011506:Proteins; D010047:Ovalbumin; D012259:Ribonuclease, Pancreatic