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水分子通道蛋白的结构与功能 总被引:10,自引:0,他引:10
水分子穿越双磷脂生物膜的输运机理是生理学和细胞生物学中一个长期未能解决的重要问题.AQP1水通道蛋白的发现和鉴定使得人们确认出一个新的蛋白质家族--水通道蛋白家族.正是这一蛋白家族的存在,使得水分子可以进行快速的跨膜传输.由晶体学方法解出的哺乳动物AQP1水通道蛋白的原子结构,最终揭示了水通道蛋白只允许水分子快速传输而阻挡其他的小分子和离子(包括质子H+)的筛选输运机理.本文概述了水通道蛋白的发现和其对水分子的筛选传输机理. 相似文献
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近年来,人们对长链脂肪族、芳香族化合物分子在二甲基亚砜/水(DMSO/H2O)混合溶剂中发生簇集,形成聚集体进行了广泛研究指出:簇集的驱动力是疏水作用。 相似文献
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随着Condon近似下各种电子转移理论的不断发展与完善和人们对non-Condon效应在电子转移过程中重要作用认识的逐步深入,已建立了几个理论模型来研究这种效应对电子转移速率的影响.本文主要总结了近两年来我们在non-Condon效应电子转移理论方面的工作,首先阐述了指数型、高斯型以及直线型non-Condon电子转移速率的全量子表达式,然后运用该理论模型以及分子动力学模拟计算了二噻吩四硫富瓦烯(DT-TTF)有机半导体的迁移率.此外,还进一步利用数值模拟详细研究了这三种线型的non-Condon效应在量子尺度上对电子转移速率的影响. 相似文献
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在对木聚糖来源及其结构进行分类比较的基础上,采用分子动力学模拟方法及Materials Studio 4.0软件对蔗渣木聚糖及木糖单元等进行微观模拟计算.通过原子净电荷、电子密度和Fukui函数分析等分析方法,对蔗渣木聚糖的木糖单元进行结构优化,得到了蔗渣木聚糖的木糖单元优化构型的键长、键角和电荷密度.木糖单元原子的Hirshfeld净电荷与Fukui函数分析数据表明,木糖单元的活性中心主要在C(3)上的羟基位置,且羟基氧原子易受亲电试剂的攻击,羟基氢原子易受亲核试剂的攻击.对蔗渣木聚糖单分子链及无定形结构进行模拟,得到了蔗渣木聚糖的微观结构模型,显示蔗渣木聚糖分子具有链状结构,大致呈螺旋状.获得了蔗渣木聚糖的最优化无定形结构,并通过计算得到了其最优化无定形结构的X射线衍射图谱.研究结果为系统探讨蔗渣木聚糖及其衍生物的结构与性能关系奠定了基础. 相似文献
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基于分子动力学模拟方法比较了超嗜热菌FlgM 蛋白在常温(293 K)和生理温度(358 K)下的结构特征.基于GROMACS软件包, 采用OPLS-AA分子力场和TIP3P水模型, 对超嗜热菌FlgM 蛋白在293 和358 K进行了2组独立的长时间分子动力学模拟, 每组体系模拟时间为1500 ns. 主要分析了两种温度下超嗜热菌FlgM蛋白的二级结构特征、整体构象变化及半无序化区域和结构化区域的构象特征. 研究结果表明: 在常温下, N端具有一定程度的螺旋成分, 但在生理温度下, 超嗜热菌FlgM 蛋白的结构变得松散, 螺旋结构减少, 构象稳定性减弱, H1 螺旋散开, FlgM 蛋白构象灵活性增强, 不稳定程度增加. 这些不同温度的结构变化说明: 半无序化区域(N端)在非结合状态下有一定的螺旋结构, 但该段螺旋的稳定性随温度升高而降低. 超嗜热菌FlgM蛋白会通过增加结构的无序程度使结构更加灵活, 以适应高温, 从而使该类固有无序蛋白更好地行使其功能, 如提高同其他成分的结合速率等. 相似文献
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分子动力学模拟方法研究结构水在糖原合成酶激酶-3β中的作用 总被引:1,自引:0,他引:1
用分子动力学模拟的方法揭示了结构水分子在糖原合成酶激酶-3β(GSK-3β)中的作用.如果没有结构水,ATP嘌呤环的结合位置将发生偏移以填补结构水留下的空间;ATP结合口袋中的氢键网络将被破坏,保守残基Lys85与ATP的磷酸根侧链只能形成一个保守氢键,无法维持磷酸根转移所需的线性关系;由于失去了氢键网络的稳定作用,Glu97和Lys85会向远离ATP的方向移动,并导致Arg96的侧链发生偏转,使Arg96无法保持与Arg180和Lys205之间正常的相对位置,最终影响GSK-3β与底物的结合. 相似文献
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Qiao Zhang Chunlin Deng Lisong Fang Wenwei Xu Qun Zhao Jiange Zhang Yiping Wang Xinsheng Lei 《中国化学》2013,31(3):355-370
A series of penicillide analogues, with modifications at C‐3 and C‐9 positions, are synthesized as potential cholesteryl ester transfer protein (CETP) inhibitors. The preliminary in vitro inhibition assay provided some valuable structure‐activity relationship information about penicillide. 相似文献
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合成了以荧光素为光敏剂的电子给体-受体二元化合物荧光素蒽醌甲酯(FL-AQ),用吸收光谱、荧光光谱、荧光寿命研究了该化合物在乙醇溶液中的光物理性质,并首次用纳秒级瞬态吸收光谱检测了此化合物分子内光诱导电子转移所形成的电荷分离态.在溶液中激发FL,电子可从FL有效地转移到AQ,其速率常数为3.95×109s-1,效率为95%.但由于电荷分离态寿命较短,瞬态吸收信号弱,若在此溶液中加入二氧化钛(TiO2)纳米胶体,使FL-AQ吸附在胶体上,电荷分离态信号明显增强.480nm处FL+·的寿命为11.1μs;560nm处AQ-·的寿命为8.93μs. 相似文献
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利用X射线衍射(XRD)和透射电子显微镜(TEM)对不同MgO掺量的阿利特结构演变进行了研究。结果表明:当MgO掺量为0.5wt%时,T1和M1型共存;当MgO掺量为1.0wt%时,稳定为M1型;当MgO掺量在1.5wt%以上时,稳定为M3型。基于XRD数据计算得到了不同晶型阿利特的伪六方亚晶胞参数,结果显示各晶型的亚晶胞参数值非常接近。通过选区电子衍射(SAED)和高分辨透射电子显微像(HRTEM)对各晶型中的调制结构进行了观察。结果表明:各晶型阿利特中的超晶胞反射斑点坐标均可用相应的线形表达式描述,调制结构可以在HRTEM像中观察到,并以波状衬度的形式展现,其方向平行于亚晶胞中相应的晶面。 相似文献
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Dr. Laura Zanetti-Polzi Dr. Ryan Djemili Dr. Stéphanie Durot Prof. Valérie Heitz Prof. Isabella Daidone Dr. Barbara Ventura 《Chemistry (Weinheim an der Bergstrasse, Germany)》2020,26(72):17514-17524
The complexation processes of N,N’-dibutyl-1,4,5,8-naphthalene diimide ( NDI ) into two types of π-electron-rich molecular containers consisting of two Zn(II)-porphyrins connected by four flexible linkers of two different lengths, were characterized by means of absorption and emission spectroscopies and molecular dynamics simulation. Notably, the addition of NDI leads to a strong quenching of the fluorescence of both cages only when they are in an open conformation suitable for guest encapsulation, a situation triggered by silver(I) ions binding to the lateral triazoles. Molecular dynamics simulations confirm the fast binding of NDI , likely assisted by NDI -silver(I) interactions. Upon NDI complexation, the two porphyrin macrocycles get closer, with an optimized face to face orientation, suggesting an induced-fit mechanism through π–π interactions with the NDI aromatic cycle. Ultrafast transient absorption experiments allowed to identify the process of quenching of the Zn-porphyrin fluorescence as an efficient photoinduced electron transfer reaction between the cage porphyrin and the included NDI guest. The process occurs on fast and ultrafast time scales in the two complexes (1.5 ps and ≤300 fs) leading to a short-lived charge separated state (charge recombination lifetimes in the order of 30–40 ps). The combined computational and experimental approach used here is able to furnish a reliable model of the NDI -cage complexation mechanism and of the corresponding electron transfer reaction, attesting the allosteric control of both processes by the silver(I) ions. 相似文献
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Surface‐Tuned Electron Transfer and Electrocatalysis of Hexameric Tyrosine‐Coordinated Heme Protein 下载免费PDF全文
Dr. Lei Peng Dr. Tillmann Utesch Dr. Aysu Yarman Dr. Jae‐Hun Jeoung Silke Steinborn Prof. Dr. Holger Dobbek Dr. Maria Andrea Mroginski Johannes Tanne Prof. Dr. Ulla Wollenberger Prof. Dr. Frieder W. Scheller 《Chemistry (Weinheim an der Bergstrasse, Germany)》2015,21(20):7596-7602
Molecular modeling, electrochemical methods, and quartz crystal microbalance were used to characterize immobilized hexameric tyrosine‐coordinated heme protein (HTHP) on bare carbon or on gold electrodes modified with positively and negatively charged self‐assembled monolayers (SAMs), respectively. HTHP binds to the positively charged surface but no direct electron transfer (DET) is found due to the long distance of the active sites from the electrode surfaces. At carboxyl‐terminated surfaces, the neutrally charged bottom of HTHP can bind to the SAM. For this “disc” orientation all six hemes are close to the electrode and their direct electron transfer should be efficient. HTHP on all negatively charged SAMs showed a quasi‐reversible redox behavior with rate constant ks values between 0.93 and 2.86 s?1 and apparent formal potentials ${E{{0{^{\prime }}\hfill \atop {\rm app}\hfill}}}$ between ‐131.1 and ‐249.1 mV. On the MUA/MU‐modified electrode, the maximum surface concentration corresponds to a complete monolayer of the hexameric HTHP in the disc orientation. HTHP electrostatically immobilized on negatively charged SAMs shows electrocatalysis of peroxide reduction and enzymatic oxidation of NADH. 相似文献
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Rajib K. Mitra Dr. Pramod K. Verma Dirk Wulferding Dirk Menzel Dr. Tamoghna Mitra Dr. Ana M. Todea Dr. Peter Lemmens Prof. Dr. Achim Müller Prof. Dr. Samir K. Pal Dr. 《Chemphyschem》2010,11(2):389-393
The effect of confinement and energy transfer on the dynamics of a molecular magnet, known as a model system to study quantum coherence, is investigated. For this purpose the well‐known polyoxovanadate [V15As6O42(H2O)]6? (V15) is incorporated into a protein (human serum albumin, HSA) cavity. Due to a huge overlap of the optical absorption spectrum of V15 with the emission spectrum of a fluorescence center of HSA (containing a single tryptophan residue), energy transfer is induced and probed by steady‐state and time‐resolved fluorescence. The geometrical coordination and the distance of the confined V15 to the tryptophan moiety of HSA are investigated at various temperatures. This effect is used as a local probe for the thermal denaturation of the protein at elevated temperatures. 相似文献
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Dr. Daiana T. Mancini Dr. Kakali Sen Dr. Mario Barbatti Prof. Dr. Walter Thiel Prof. Dr. Teodorico C. Ramalho 《Chemphyschem》2015,16(16):3444-3449
We show by quantum mechanical/molecular mechanical (QM/MM) simulations that phenylbenzothiazoles undergoing an excited‐state proton transfer (ESPT) can be used to probe protein binding sites. For 2‐(2′‐hydroxy‐4′‐aminophenyl)benzothiazole (HABT) bound to a tyrosine kinase, the absolute and relative intensities of the fluorescence bands arising from the enol and keto forms are found to be strongly dependent on the active‐site conformation. The emission properties are tuned by hydrogen‐bonding interactions of HABT with the neighboring amino acid T766 and with active‐site water. The use of ESPT tuners opens the possibility of creating two‐color fluorescent markers for protein binding sites, with potential applications in the detection of mutations in cancer cell lines. 相似文献