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蛋白质液-气共存的方阱流体模型

Square-well fluid modelling of protein liquid-vapor coexistence.

作者信息

Duda Yurko

出版信息

J Chem Phys. 2009 Mar 21;130(11):116101. doi: 10.1063/1.3089702.

Abstract

The liquid-vapor phase diagrams for square-well fluid with extremely short attractive well, lambda=1.05 and 1.1, are obtained by means of canonical Monte Carlo simulations. These new results show that the coexistence curves obey the law of corresponding states in the similar form as several proteins do. Besides, the critical packing fraction of gamma-crystalline obtained experimentally is surprisingly close to the critical value of the model fluid with lambda=1.1. Thus, we demonstrate that the phase behavior of protein solutions may be modeled without taking into account an implicit anisotropic patchy character of the interprotein interaction.

摘要

通过正则蒙特卡罗模拟获得了具有极短吸引阱、λ = 1.05 和 1.1 的方阱流体的液 - 气相传质图。这些新结果表明,共存曲线遵循对应态定律,其形式与几种蛋白质的类似。此外,实验获得的γ - 晶体的临界堆积分数惊人地接近λ = 1.1 的模型流体的临界值。因此,我们证明了蛋白质溶液的相行为可以在不考虑蛋白质间相互作用的隐含各向异性斑块特征的情况下进行建模。

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