类胶原多肽(collagen-like peptides)具有来源清洁和可调控等优点,是研究胶原蛋白分子的理想模型.本研究将两个含有不同芳香环数量的有机小分子3,3′-二甲基-4,4′-联苯二异氰酸酯和1,4-苯二异氰酸酯修饰在类胶原多肽的氮端,形成杂合肽...类胶原多肽(collagen-like peptides)具有来源清洁和可调控等优点,是研究胶原蛋白分子的理想模型.本研究将两个含有不同芳香环数量的有机小分子3,3′-二甲基-4,4′-联苯二异氰酸酯和1,4-苯二异氰酸酯修饰在类胶原多肽的氮端,形成杂合肽,利用有机小分子提供的π-π作用力促进其自组装,并研究芳香环数量对胶原三股螺旋进一步高聚的影响.通过原子力显微镜(atomic force microscope,AFM)和透射电子显微镜(transmission electron microscope,TEM)对高聚组装的类胶原杂合肽进行形貌表征.结果表明,经3,3′-二甲基-4,4′-联苯二异氰酸酯分子修饰的类胶原杂合肽可以高聚组装形成纳米纤维结构,其氮端含有两个芳香环,分子空间结构较大,可能实现三股螺旋交错堆叠组装,这为胶原纳米纤维分级自组装提供了一种新思路.展开更多
Benzene dimer （bz2） is the simplest prototype of the π-π interactions. Such interactions are ubiquitous in diverse areas of science and molecular engineering. In the present work, we have made assessment on some m...Benzene dimer （bz2） is the simplest prototype of the π-π interactions. Such interactions are ubiquitous in diverse areas of science and molecular engineering. In the present work, we have made assessment on some modern density functional methods including B97-D, BLYP-D3, M06-2X, XYG3, and force field models including CHARMM, AMBER, MM3, AMOEBA on six important interaction modes of bz2. Our results not only highlight the usefulness of these cost-effective methods, which can be used as economic substitutes of the expensive CCSD（T） for complex real-world systems, but also indicate their weakness in the description of the π-π interactions, which points to the future direction for further improvements.展开更多
文摘类胶原多肽(collagen-like peptides)具有来源清洁和可调控等优点,是研究胶原蛋白分子的理想模型.本研究将两个含有不同芳香环数量的有机小分子3,3′-二甲基-4,4′-联苯二异氰酸酯和1,4-苯二异氰酸酯修饰在类胶原多肽的氮端,形成杂合肽,利用有机小分子提供的π-π作用力促进其自组装,并研究芳香环数量对胶原三股螺旋进一步高聚的影响.通过原子力显微镜(atomic force microscope,AFM)和透射电子显微镜(transmission electron microscope,TEM)对高聚组装的类胶原杂合肽进行形貌表征.结果表明,经3,3′-二甲基-4,4′-联苯二异氰酸酯分子修饰的类胶原杂合肽可以高聚组装形成纳米纤维结构,其氮端含有两个芳香环,分子空间结构较大,可能实现三股螺旋交错堆叠组装,这为胶原纳米纤维分级自组装提供了一种新思路.
基金Acknowledgments： This work was supported by the National Natural Science Foundation of China （No.91027044） and the Ministry of Science and Technology （No.2011CB808505）.
文摘Benzene dimer （bz2） is the simplest prototype of the π-π interactions. Such interactions are ubiquitous in diverse areas of science and molecular engineering. In the present work, we have made assessment on some modern density functional methods including B97-D, BLYP-D3, M06-2X, XYG3, and force field models including CHARMM, AMBER, MM3, AMOEBA on six important interaction modes of bz2. Our results not only highlight the usefulness of these cost-effective methods, which can be used as economic substitutes of the expensive CCSD（T） for complex real-world systems, but also indicate their weakness in the description of the π-π interactions, which points to the future direction for further improvements.
