Calculation of Second Virial Coefficients of Atomistic Proteins Using Fast Fourier Transform.

ABSTRACT: The second virial coefficient, B₂, measures a protein solution's deviation from ideal behavior. It is widely used to predict or explain solubility, crystallization condition, aggregation propensity, and critical temperature for liquid-liquid phase separation. B₂ is determined by the interaction energy between two protein molecules and, specifically, by the integration of the Mayer f-function in the relative configurational space (translation and rotation) of the two molecules. Simple theoretical models, such as one attributed to Derjaguin, Landau, Verwey, and Overbeek (DLVO), can fit the dependence of B₂ on salt concentrations. However, model parameters derived often are physically unrealistic and hardly transferable from protein

SUBMITTER: Qin S 

PROVIDER: S-EPMC7032052 | biostudies-literature | 2019 Oct

REPOSITORIES: biostudies-literature