INTERACTION OF SOME BIOMOLECULES WITH MODIFIED NANOSILICA SURFACES STUDIED BY QUANTUM CHEMISTRY

机译：一些生物分子与Quantum Chemistry研究改性纳米菌表面的相互作用

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The equilibrium geometries and heat of adsorption values for some complexes of amino acids and the helical section of human serum albumin on a silica surface, in both gaseous phase and water solutions, have been calculated using quantum chemical methods. In this study a suitable method is proposed for calculating the interaction energy. A probable mechanism has been suggested for the interaction between a hydroxylated silica nanoparticle, with negative surface charge, and lipid molecules. As both interacting species have the (negative) charge, and experiment gives evidence of their cohesion, in order to provide converging clusters we believe that hydronium ions are stationed between these species. If the total charge of this supramolecular structure is assumed to be zero, an optimization of geometric parameters results in the formation of a water-bonded complex.

机译：使用量子化学方法计算了在气相和水溶液中，在二氧化硅表面上的氨基酸和人血清白蛋白的一些络合物的平衡几何和吸附物热量。在本研究中，提出了一种用于计算相互作用能量的合适方法。已经提出了羟基化二氧化硅纳米粒子与阴性表面电荷和脂质分子之间的相互作用的可能性机制。由于互动物种都有（负）电荷，并且实验给出了他们的凝聚力的证据，以便提供融合群集我们认为散氢离子在这些物种之间驻扎。如果假设这种超分子结构的总电荷为零，则几何参数的优化导致形成水键合复合物。

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《NATO Advanced Research Workshop on Pure and Applied Surface Chemistry and Nanomaterials for Human Life and Environmental Protection》|2006年||共10页
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O. TSENDRA; A. DATSYUK; V. LOBANOV; A. GREBENYUK; A. CHUIKO; NATO;
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中图分类生物医学工程;
关键词
silica nanoparticle; sulfur-containing amino acid; human serum albumin; phospholipids; adsorption mechanism; quantum chemistry;

机译：二氧化硅纳米粒子;含硫氨基酸;人血清白蛋白;磷脂;吸附机理;量子化学;

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1. Electronic excitations of biomolecules studied by quantum chemistry [J] . Helms V. Current Opinion in Structural Biology . 2002,第2期

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2. Supramolecular chemistry at interfaces: host-guest interactions for attaching PEG and 5-fluorouracil to the surface of porous nanosilica [J] . Tuong Vi Tran, Uyen Vy Vo, Dong Yen Pham, Green Processing and Synthesis . 2016,第6期

机译：界面上的超分子化学：用于将PEG和5-氟尿嘧啶附着到多孔纳米二氧化硅表面的主体-客体相互作用
3. HEPARINIZATION OF GAS PLASMA-MODIFIED POLYSTYRENE SURFACES AND THE INTERACTIONS OF THESE SURFACES WITH PROTEINS STUDIED WITH SURFACE PLASMON RESONANCE [J] . Vandelden CJ., Kooyman RPH., Engbers GHM., Biomaterials . 1997,第12期

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4. INTERACTION OF SOME BIOMOLECULES WITH MODIFIED NANOSILICA SURFACES STUDIED BY QUANTUM CHEMISTRY [C] . O. TSENDRA, A. DATSYUK, V. LOBANOV, NATO Advanced Research Workshop on Pure and Applied Surface Chemistry and Nanomaterials for Human Life and Environmental Protection . 2006

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5. Biomolecules at the Interfaces Studied by Surface Chemistry and Sum Frequency Generation Spectroscopy [D] . Liu, Wei. 2017

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6. Quantum chemistry and charge transport in biomolecules with superconducting circuits [O] . L. García-Álvarez, U. Las Heras, A. Mezzacapo, -1

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7. Heparinization of gas plasma-modified polystyrene surfaces and the interactions of these surfaces with proteins studied with surface plasmon resonance plasmon resonance [O] . Delden C.J. van, Lens J.P., Kooyman R.P.H., 1997

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INTERACTION OF SOME BIOMOLECULES WITH MODIFIED NANOSILICA SURFACES STUDIED BY QUANTUM CHEMISTRY

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