为了探讨复合物中分子间相互作用对单体分子动力学的影响,对CF3Cl-CO复合物中单体振动谱带基线平移进行了预测。首先,采用二阶多体微扰理论(M?ller-Plesset perturbation theory of second order, MP2)结合扩展相关一致性极化价三重ζ基...为了探讨复合物中分子间相互作用对单体分子动力学的影响,对CF3Cl-CO复合物中单体振动谱带基线平移进行了预测。首先,采用二阶多体微扰理论(M?ller-Plesset perturbation theory of second order, MP2)结合扩展相关一致性极化价三重ζ基组(augmented correlation-consistent polarized valence triple-zeta, Aug-cc-pVTZ)对该复合物的5种结构(S1′、S2、S3、S4、A)进行几何优化、频率计算;然后,引入键函数(3s3p2d1f),在包含单激发、双激发和微扰三激发的耦合簇(coupled cluster with single, double, and perturbative triple excitations, CCSD(T))方法结合Aug-cc-pVTZ的水平上计算稳定结构的分子间相互作用能,并对最稳定结构的单体谱带基线平移进行预测。结果表明,S1′为该复合物的最稳定结构,其分子间相互作用能为-3.81 kJ/mol,其能量分解中交换能占比最高为38%。此外,研究中发现了复合物的2个新的稳定结构S4、A,其分子间相互作用能分别为-2.68、-2.72 kJ/mol。单体谱带基线平移预测表明,在S1′结构中,相比于自由单体振动,复合物中CF3Cl单体的C-Cl键伸缩振动发生了红移,而CO的伸缩振动则表现为蓝移,这表明分子间卤键对分子内动力学存在显著影响。该研究结果为进一步实验测量CF3Cl-CO复合物光谱提供了理论参考。展开更多
All members of the YidC/Oxal/Alb3 protein family are evolutionarily conserved and appear to function in membrane protein integration and protein complex stabilization. Here, we report on a second thylakoidal isoform o...All members of the YidC/Oxal/Alb3 protein family are evolutionarily conserved and appear to function in membrane protein integration and protein complex stabilization. Here, we report on a second thylakoidal isoform of Alb3, named Alb4. Analysis of Arabidopsis knockout mutant lines shows that AIb4 is required in assembly and/or stability of the CF1CF0-ATP synthase （ATPase）. alb4 mutant lines not only have reduced steady-state levels of ATPase subunits, but also their assembly into high-molecular-mass complexes is altered, leading to a reduction of ATP synthesis in the mutants. Moreover, we show that Alb4 but not AIb3 physically interacts with the subunits CF1β and CF0ll. Summarizing, the data indicate that AIb4 functions to stabilize or promote assembly of CF1 during its attachment to the membrane-embedded CF0 part.展开更多
文摘为了探讨复合物中分子间相互作用对单体分子动力学的影响,对CF3Cl-CO复合物中单体振动谱带基线平移进行了预测。首先,采用二阶多体微扰理论(M?ller-Plesset perturbation theory of second order, MP2)结合扩展相关一致性极化价三重ζ基组(augmented correlation-consistent polarized valence triple-zeta, Aug-cc-pVTZ)对该复合物的5种结构(S1′、S2、S3、S4、A)进行几何优化、频率计算;然后,引入键函数(3s3p2d1f),在包含单激发、双激发和微扰三激发的耦合簇(coupled cluster with single, double, and perturbative triple excitations, CCSD(T))方法结合Aug-cc-pVTZ的水平上计算稳定结构的分子间相互作用能,并对最稳定结构的单体谱带基线平移进行预测。结果表明,S1′为该复合物的最稳定结构,其分子间相互作用能为-3.81 kJ/mol,其能量分解中交换能占比最高为38%。此外,研究中发现了复合物的2个新的稳定结构S4、A,其分子间相互作用能分别为-2.68、-2.72 kJ/mol。单体谱带基线平移预测表明,在S1′结构中,相比于自由单体振动,复合物中CF3Cl单体的C-Cl键伸缩振动发生了红移,而CO的伸缩振动则表现为蓝移,这表明分子间卤键对分子内动力学存在显著影响。该研究结果为进一步实验测量CF3Cl-CO复合物光谱提供了理论参考。
文摘All members of the YidC/Oxal/Alb3 protein family are evolutionarily conserved and appear to function in membrane protein integration and protein complex stabilization. Here, we report on a second thylakoidal isoform of Alb3, named Alb4. Analysis of Arabidopsis knockout mutant lines shows that AIb4 is required in assembly and/or stability of the CF1CF0-ATP synthase （ATPase）. alb4 mutant lines not only have reduced steady-state levels of ATPase subunits, but also their assembly into high-molecular-mass complexes is altered, leading to a reduction of ATP synthesis in the mutants. Moreover, we show that Alb4 but not AIb3 physically interacts with the subunits CF1β and CF0ll. Summarizing, the data indicate that AIb4 functions to stabilize or promote assembly of CF1 during its attachment to the membrane-embedded CF0 part.
