Fusco Diana, Charbonneau Patrick
Program in Computational Biology and Bioinformatics, Duke University, Durham, North Carolina 27708, USA.
Phys Rev E Stat Nonlin Soft Matter Phys. 2013 Jul;88(1):012721. doi: 10.1103/PhysRevE.88.012721. Epub 2013 Jul 18.
Asymmetric patchy particle models have recently been shown to describe the crystallization of small globular proteins with near-quantitative accuracy. Here, we investigate how asymmetry in patch geometry and bond energy generally impacts the phase diagram and nucleation dynamics of this family of soft matter models. We find the role of the geometry asymmetry to be weak, but the energy asymmetry to markedly interfere with the crystallization thermodynamics and kinetics. These results provide a rationale for the success and occasional failure of the proposal of George and Wilson for protein crystallization conditions as well as physical guidance for developing more effective protein crystallization strategies.
非对称斑块粒子模型最近已被证明能够以近乎定量的精度描述小型球状蛋白质的结晶过程。在此，我们研究斑块几何形状和键能的不对称性如何普遍影响这类软物质模型的相图和成核动力学。我们发现几何形状不对称性的作用较弱，但能量不对称性会显著干扰结晶热力学和动力学。这些结果为乔治和威尔逊提出的蛋白质结晶条件的成功及偶尔失败提供了理论依据，也为开发更有效的蛋白质结晶策略提供了物理指导。
