Gögelein Christoph, Nägele Gerhard, Tuinier Remco, Gibaud Thomas, Stradner Anna, Schurtenberger Peter
Institut für Festkörperforschung, Teilinstitut Weiche Materie, Forschungszentrum Jülich, D-52425 Jülich, Germany.
J Chem Phys. 2008 Aug 28;129(8):085102. doi: 10.1063/1.2951987.
We propose a minimal model for spherical proteins with aeolotopic pair interactions to describe the equilibrium phase behavior of lysozyme. The repulsive screened Coulomb interactions between the particles are taken into account assuming that the net charges are smeared out homogeneously over the spherical protein surfaces. We incorporate attractive surface patches, with the interactions between patches on different spheres modeled by an attractive Yukawa potential. The parameters entering the attractive Yukawa potential part are determined using information on the experimentally accessed gas-liquid-like critical point. The Helmholtz free energy of the fluid and solid phases is calculated using second-order thermodynamic perturbation theory. Our predictions for the solubility curve are in fair agreement with experimental data. In addition, we present new experimental data for the gas-liquid coexistence curves at various salt concentrations and compare these with our model calculations. In agreement with earlier findings, we observe that the strength and the range of the attractive potential part only weakly depend on the salt content.
我们提出了一个具有各向异性对相互作用的球形蛋白质最小模型,以描述溶菌酶的平衡相行为。考虑到粒子之间的排斥性屏蔽库仑相互作用,假设净电荷均匀分布在球形蛋白质表面。我们纳入了有吸引力的表面斑块,不同球体上斑块之间的相互作用由有吸引力的 Yukawa 势建模。进入有吸引力的 Yukawa 势部分的参数是根据关于实验测得的气液状临界点的信息确定的。使用二阶热力学微扰理论计算流体相和固相的亥姆霍兹自由能。我们对溶解度曲线的预测与实验数据相当吻合。此外,我们给出了不同盐浓度下气液共存曲线的新实验数据,并将这些数据与我们的模型计算结果进行比较。与早期研究结果一致,我们观察到有吸引力势部分的强度和范围仅微弱地依赖于盐含量。