Bolos Vicente J, Benitez Rafael, Eleta-Lopez Aitziber, Toca-Herrera Jose L
Department Matemáticas para la Economía y la Empresa, Facultad de Economía, Universidad de Valencia,Avda. Tarongers s/n, 46022 Valencia, Spain.
Self-Assembly Group, CIC nanoGUNE, Tolosa Hiribidea 76, 20018 Donostia/San Sebastián, Spain.
Materials (Basel). 2019 Feb 4;12(3):479. doi: 10.3390/ma12030479.
A probabilistic discrete model for 2D protein crystal growth is presented. This model takesinto account the available space and can describe growing processes of a different nature due to theversatility of its parameters, which gives the model great flexibility. The accuracy of the simulation istested against a real recrystallization experiment, carried out with the bacterial protein SbpA fromLysinibacillus sphaericus CCM2177, showing high agreement between the proposed model and theactual images of the crystal growth. Finally, it is also discussed how the regularity of the interface(i.e., the curve that separates the crystal from the substrate) affects the evolution of the simulation.
提出了一种用于二维蛋白质晶体生长的概率离散模型。该模型考虑了可用空间,并且由于其参数的通用性,可以描述不同性质的生长过程,这赋予了模型很大的灵活性。针对使用球形赖氨酸芽孢杆菌CCM2177的细菌蛋白SbpA进行的实际重结晶实验,测试了模拟的准确性,结果表明所提出的模型与晶体生长的实际图像高度吻合。最后,还讨论了界面的规则性(即将晶体与底物分开的曲线)如何影响模拟的演化。