本文研究一种外围缩合四个 1,10-啉啡啰啉单元的氮杂酞菁的光与光电性质。光荧光发射在蓝绿波段，而表面光电压谱则与吸收谱较好的吻合。对同种类型的跃迁，光荧光和光电压表现出竞争机制。通过电场诱导表面光电压谱，确定其导电类型为 p 型，并对各个谱带进行合理的归属。Soret 带长波侧光伏响应在电场作用下轻微蓝移，根据电场对高极化度 n 轨道基态的影响，将其归属为 n–π*跃迁。本文结果表明有机半导体的光电属性与其分子结构和电子结构密切相关，从而为设计有机半导体模型提供了进一步的实验数据。
The most softwares for protein-protein docking are regarded as two proteins being rigid, and take no account of the flexibility of proteins, which causes conformation variety of the interface because of interaction of...
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The most softwares for protein-protein docking are regarded as two proteins being rigid, and take no account of the flexibility of proteins, which causes conformation variety of the interface because of interaction of the interface amino acids. On the premise of the rigidity of protein-protein docking, by the method of molecular dynamic simulation, we search the protein-protein interface conformations of the complexes which grounded on the rigid docking. Since the interaction of the amino acid was taken into account, to a certain extent, the complex conformations are more perfect.
Pyrimidine nucleoside phosphorylase(PYNP) catalyzes the reversible phosphorolysis of pyrimidines in the nucleotide synthesis salvage pathway. The enzyme has two structure states: non-active opened structure and active...
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Pyrimidine nucleoside phosphorylase(PYNP) catalyzes the reversible phosphorolysis of pyrimidines in the nucleotide synthesis salvage pathway. The enzyme has two structure states: non-active opened structure and active closed structure. During change from non-active opened structure to active closed structure, the protein loop connecting domain α to domain α/β becomes bent remarkablely, which results in two domains closed up, and binding pocket reduce obviously. Setting about from the inactive-open X-ray structure, applying the method of molecular dynamic simulation, putting the ligand in the active-pocket, we carry out a dynamic simulation in the CVFF force-field for the entire system. The structures obstained are more approximately to the active-close X-ray structures, it proves that the rigid movement of the domains is arouse by the inducing effect of the ligand molecules.
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