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Keyword: osmotic second virial coefficients, Molecular origins

論文タイトル Molecular origins of osmotic second virial coefficients of proteins
出版情報 Biophysical Journal, Volume 75, Issue 5, 1 November 1998
著者 B.L. Neal, D. Asthagiri and A.M. Lenhoff
概要(abstract) "The thermodynamic properties of protein solutions are determined by the molecular interactions involving both solvent and solute molecules. A quantitative understanding of the relationship would facilitate more systematic procedures for manipulating the properties in a process environment. In this work the molecular basis for the osmotic second virial coefficient, B22, is studied; osmotic effects are critical in membrane transport, and the value of B22 has also been shown to correlate with protein crystallization behavior. The calculations here account for steric, electrostatic, and short-range interactions, with the structural and functional anisotropy of the protein molecules explicitly accounted for. The orientational dependence of the protein interactions is seen to have a pronounced effect on the calculations; in particular, the relatively few protein-protein configurations in which the apposing surfaces display geometric complementarity contribute disproportionately strongly to B22. The importance of electrostatic interactions is also amplified in these high-complementarity configurations. The significance of molecular recognition in determining B22 can explain the correlation with crystallization behavior, and it suggests that alteration of local molecular geometry can help in manipulating protein solution behavior. The results also have implications for the role of protein interactions in biological self-organization."
使用されているNAG製品 浸透圧第2ビリアル係数("the osmotic second virial coefficient")の計算の際にモンテ・カルロの積分用のNAG Fotran Library のルーチン D01GBF が使用されている。

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