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抗冻糖蛋白通过吸附-抑制机理阻止细胞内部冰晶积累,有利于极地地区各物种的生存. 硼酸盐缓冲剂抑制抗冻糖蛋白抗冻活性已被广泛认为是支持羟基作为冰结合位点而非甲基结合的直接实验证据. 另一方面,硼酸盐结合可能对抗冻糖蛋白构象产生影响,但还没有被定量研究. 本文使用副本交换分子动力学模拟研究了溶液中单个硼酸根阴离子结合到AFGP8上引起的蛋白结构扰动. 在冰点附近,这种结合不仅使与硼酸盐结合的二糖相邻的二糖基团彼此靠近,而且影响AFGP8的整体构象. 硼酸盐与不同二糖侧链结合引起的结构变化表现出明确的位点特异性,并且硼酸盐结合对结构变化的影响在高温下显着降低.  相似文献   
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Hydrophobic nanochannel plays a significant role in many physical, biological, and geological phenomena and exhibits impressive applications due to both its ubiquitous distribution and great ability to transport hydrophobic molecules,including various oils and gases. Based on theoretical modeling, we herein reveal that the amphipathic Janus nanoparticles have a large probability to self-assemble into uninterrupted hydrophobic nanochannels inside the aqueous nano-space, although there are large portions of the Janus nanoparticles to be hydrophilic. The key to this observation is the attractions between the hydrophobic regimes on neighboring amphipathic Janus particles through hydrophobic interaction in aqueous nano-space. More surprisingly, the permeation efficiency of hydrophobic molecules through the uninterrupted hydrophobic channel in Janus particles aggregate is even higher than that in the aggregate of hydrophobic particles. We note that the proposed amphipathic Janus particles can be transported to the appropriate positions by the water since the hydrophilic regimes still remain a strong particle–water interaction. We also note that most natural subsurface rocks are not completely hydrophobic or hydrophilic but have complex surfaces with inhomogeneous wetting property. Our work therefore provides a detailed molecular level understanding of the formation of underground strata as well as the new insight for constructing the artificial hydrophobic channels for various applications, such as the design of proppants to enhance the recovery of the unconventional oil/gas.  相似文献   
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The solvation of carbon dioxide in sea water plays an important role in the carbon circle and the world climate. The salting-out/salting-in mechanism of CO2 in electrolyte solutions still remains elusive at molecule level. The ability of ion salting-out/salting-in CO2 in electrolyte solution follows Hofmeister Series and the change of water mobility induced by salts can be predicted by the viscosity B-coefficients. In this work, the chemical potential of carbon dioxide and the dynamic properties of water in aqueous NaCl, KF and NaClO4 solutions are calculated and analyzed. According to the viscosity B-coefficients, NaClO4 (0.012) should salt out the carbon dioxide relative to in pure water, but the opposite effect is observed for it. Our simulation results suggest that the salting-in effect of NaClO4 is due to the strongly direct anion-CO2 interaction. The inconsistency between Hofmeister Series and the viscosity B-coefficient suggests that it is not always right to indicate whether a salt belongs to salting-in or salting-out just from these properties of the salt solution in the absence of solute.  相似文献   
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