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Junichi Higo Mariko Yamaki Michiru Hogyoku Takuya Takahashi Shigeru Endo Kuniaki Nagayama 《Journal of computational chemistry》1994,15(11):1278-1290
Two-dimensional protein (ferritin) aggregates with a square lattice symmetry, which were formed within a thin liquid layer on a mercury surface, were studied by molecular dynamics (MD) simulation. For the simulation, the ferritin molecule was modeled by an assembly of 49 spheres, and the intermolecular interactions were given by simple formulae. During the simulation, molecules were confined within a layer, which corresponds to the thin liquid layer. An annealing MD simulation was done starting from a random molecular configuration within the layer, and aggregates with the square lattice symmetry were also obtained. To study the stability of aggregates, dissociation processes of the aggregates were analyzed using MD simulations at room temperature. Interactions between the nearest-neighbor molecules were regarded as bonds. Mean bond energies and correlation coefficients between the bond energies were calculated from the MD trajectories. A decay profile according to the dissociation was obtained, yielding a dissociation rate constant. Buried bonds were stronger than peripheral bonds. The larger the aggregate size, the stronger the bond for each of the buried and peripheral bonds. A simple theoretical account, which is applicable to a general bonded network, was introduced to analyze the dynamics of the aggregates. © 1994 by John Wiley & Sons, Inc. 相似文献
55.
Low-melting, low-viscous, hydrophobic ionic liquids: aliphatic quaternary ammonium salts with perfluoroalkyltrifluoroborates 总被引:2,自引:0,他引:2
A novel class of low-melting, hydrophobic ionic liquids based on relatively small aliphatic quaternary ammonium cations ([R(1)R(2)R(3)NR](+), wherein R(1), R(2), R(3) = CH(3) or C(2)H(5), R = n-C(3)H(7), n-C(4)H(9), CH(2)CH(2)OCH(3)) and perfluoroalkyltrifluoroborate anions ([R(F)BF(3)](-), R(F) = CF(3), C(2)F(5), n-C(3)F(7), n-C(4)F(9)) have been prepared and characterized. The important physicochemical and electrochemical properties of these salts, including melting point, glass transition, viscosity, density, ionic conductivity, thermal and electrochemical stability, have been determined and comparatively studied with those based on the corresponding [BF(4)](-) and [(CF(3)SO(2))(2)N](-) salts. The influence of the structure variation in the quaternary ammonium cation and perfluoroalkyltrifluoroborate ([R(F)BF(3)](-)) anion on the above physicochemical properties is discussed. Most of these salts are liquids at 25 degrees C and exhibit low viscosities (58-210 cP at 25 degrees C) and moderate conductivities (1.1-3.8 mS cm(-1)). The electrochemical windows of these salts are much larger than those of the corresponding 1,3-dialkyimidazolium salts. Additionally, a number of [R(F)BF(3)](-) salts exhibit plastic crystal behavior. 相似文献
56.
We succeeded in performing of hybrid Scanning Probe Microscopy (hybrid-SPM) in which mechanical-SPM andfluorescence microscopy are combined. This technique is able to measure simultaneously mechanical properties anddistribution of cytoskeletons of living cells by using green fluorescent protein. We measured evolution of both local elasticityand distributions of actin stress fibers in an identical fibroblast living in physiological conditions. The SPM experimentsrevealed that stiffer lines develop in living cells, which correspond to actin stress fibers. The elasticity of the actin stressfibers is as high as 100 kPa. We discuss mechanical effects on the development of actin filament networks. 相似文献
57.
Horikiri H Hirano N Tanaka Y Oishi J Hatakeyama H Kawamura K Nagase H 《Chemical & pharmaceutical bulletin》2004,52(6):664-669
Syntheses of 10-oxo, 10alpha-hydroxy, and 10beta-hydroxy derivatives of a potent kappa-opioid receptor selective agonist, TRK-820, are described. These derivatives were supposed to be potential degradation products in formulation of TRK-820 as a result of autoxidation. 10-Oxo-TRK-820 11 was derived from 10-oxo-4,5-epoxymorphinan 14 in 10 steps in 32% overall yield. Reduction of the 10-oxo group in 4,5-epoxymorphinan with NaBH(4) gave 10beta-hydroxy-4,5-epoxymorphinan, exclusively. A stepwise inversion method of the 10beta-hydroxy group to produce 10alpha-hydroxy-4,5-epoxymorphinan was established. By HPLC analyses, 10alpha-hydroxy-TRK-820 12 was confirmed to be one of the degradation products in developing formulation of TRK-820. 相似文献
58.
Kawamura K Horikiri H Hayakawa J Seki C Yoshizawa K Umeuchi H Nagase H 《Chemical & pharmaceutical bulletin》2004,52(6):670-674
Chemical syntheses of three kinds of potential metabolites of TRK-820, a potent kappa-opioid receptor agonist, were described. One of the potential metabolites 2, 17-N-dealkylated TRK-820, was synthesized starting from noroxycodone through 8 steps in 21% total yield. Glucuronidation of intermediate 10 and compound 1, the free base of TRK-820, was carried out stereoselectively to give 3-O-beta-D-glucuronides 15 and 16 in good yields, respectively. Syntheses of potential conjugated metabolites 3 and 4 were accomplished through 10 steps and 2 steps in 11% and 43% total yields, respectively. Among the potential metabolites of TRK-820, compounds 2 and 4 were identified as metabolites in human hepatocytes. The results of pharmacological studies of compounds 2, 3, and 4 are described. 相似文献
59.
Sachi Morinaga Takashi Nishiyama Takashi Kajiwara Kunihito Nagayama 《Applied Physics A: Materials Science & Processing》2010,101(4):743-746
A compositionally graded thin film of FeSi2 was fabricated by a gravity-assisted pulsed laser ablation (GAPLA) system. By this method, a compositionally graded structure
was successfully produced under a gravity field of 5400 G. We demonstrate that the atomic fraction of Fe, the heavier component
of the thin film measured by scanning electron microscope/energy dispersive X-ray (SEM-EDX), showed increasing spatial distribution
with the direction of gravity. We found that optimal laser fluence exists to give a thin film having the largest possible
spatial compositional gradient. We found that surface energy density on the substrate surface is the key parameter to control
the composition distribution. Furthermore, the ratio of Fe/Si of the film did not match that of the target. This result shows
that the Si component is selectively etched during the film-forming process. Relatively high laser fluence as well as a very
narrow space between the target and the substrate are essential to etch the film once it is deposited, in order to re-ionize
and etch Si selectively while gravity accelerates both Fe and Si particles to the direction of gravity. We hypothesize that
this process accounts for both the change in the stoichiometry and the formation of composition distribution. 相似文献
60.
Yuji Utsunomiya Takashi Kajiwara Takashi Nishiyama Kunihito Nagayama Shiro Kubota Motonao Nakahara 《Applied Physics A: Materials Science & Processing》2010,101(1):137-141
The pulse laser ablation of a liquid surface in air when induced by laser irradiation through a liquid medium has been experimentally
investigated. A supersonic liquid jet is observed at the liquid–air interface. The liquid surface layer is driven by a plasma
plume that is produced by laser ablation at the layer, resulting in a liquid jet. This phenomenon occurs only when an Nd:YAG
laser pulse (wavelength: 1064 nm) is focused from the liquid onto air at a low fluence of 20 J/cm2. In this case, as Fresnel’s law shows, the incident and reflected electric fields near the liquid surface layer are superposed
constructively. In contrast, when the incident laser is focused from air onto the liquid, a liquid jet is produced only at
an extremely high fluence, several times larger than that in the former case. The similarities and differences in the liquid
jets and atomization processes are studied for several liquid samples, including water, ethanol, and vacuum oil. The laser
ablation of the liquid surface is found to depend on the incident laser energy and laser fluence. A pulse laser light source
and high-resolution film are required to observe the detailed structure of a liquid jet. 相似文献