title: Calculations of the second virial coefficients of protein solutions with an extended fast multipole method.
abstract: The osmotic second virial coefficients B(2) are directly related to the solubility of protein molecules in electrolyte solutions and can be useful to narrow down the search parameter space of protein crystallization conditions. Using a residue level model of protein-protein interaction in electrolyte solutions B(2) of bovine pancreatic trypsin inhibitor and lysozyme in various solution conditions such as salt concentration, pH and temperature are calculated using an extended fast multipole method in combination with the boundary element formulation. Overall, the calculated B(2) are well correlated with the experimental observations for various solution conditions. In combination with our previous work on the binding affinity calculations it is reasonable to expect that our residue level model can be used as a reliable model to describe protein-protein interaction in solutions.
authors.affiliation: Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA.
authors.forename: Bongkeun
authors.initials: B
authors.lastname: Kim
authors.forename: Xueyu
authors.initials: X
authors.lastname: Song
mesh_terms: D000818:Animals; D007611:Aprotinin / Q000737:chemistry / Q000378:metabolism; D002417:Cattle; D008958:Models, Molecular; D011312:Pressure; D011485:Protein Binding; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry* / Q000378:metabolism*; D012996:Solutions; D055672:Static Electricity; D013816:Thermodynamics
chemical_list: D011506:Proteins; D012996:Solutions; D007611:Aprotinin