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91.
Artifacts induced by the application of periodic boundary conditions and lattice-sum methods in explicit-solvent simulations of (bio-)molecular systems are nowadays a major concern in the computer-simulation community. The present article reports a first step toward the design of a modified lattice-sum algorithm emulating nonperiodic boundary conditions, and therefore exempt of such periodicity-induced artifacts. This result is achieved here in the (more simple) context of continuum electrostatics. It is shown that an appropriate modification of the periodic Poisson equation and of its boundary conditions leads to a continuum-electrostatics scheme, which, although applied under periodic boundary conditions, exactly mimics the nonperiodic situation. The possible extension of this scheme to explicit-solvent simulations is outlined and its practical implementation will be described in more details in a forthcoming article. 相似文献
92.
Koizumi M Naito S Haishi T Utsuzawa S Ishida N Kano H 《Magnetic resonance imaging》2006,24(8):1111-1119
The thawing process for boiled and frozen edible vegetables was traced by a dedicated MRI for food research. The MRI system is small, with a 1.0-T static magnetic field, and can be placed in an ordinary research room with a light air conditioner. Images of green soybeans, broad beans, okra, asparagus and taro were measured by the spin-echo method (echo time=7 ms) with 0.1 or 0.2 s and 1 s repetition times. The images appeared along with the thawing time, and signals uniformly covered the sliced plane of the samples in the thawed condition. Information about the thawing process and tissue structures of the materials was obtained during transit thawing conditions. The thawing kinetics were examined with increased signal intensity, which were divided into two types. The signal increased linearly and saturated for okra and asparagus but exhibited convex curves for soybeans, broad beans and taro. The small MRI was stable, its handling was simple, and the internal structures of food materials could be accurately identified, although the grey-scale of the images was insufficient for determining precise textural fluctuations of tissue organization. We conclude that the devised MRI is useful for examining the quality of frozen foods and for developmental research into frozen foods. 相似文献
93.
Strong electrogenerated chemiluminescence (ECL) of fluorescein is generated during cathodic pulse polarization of oxide-covered
aluminum electrodes and the resulting decay of emission is so sluggish that time-resolved detection of fluorescein is feasible.
The present ECL in aqueous solution is based on the tunnel emission of hot electrons into the aqueous electrolyte solution,
which probably results in the generation of hydrated electrons and hydroxyl radicals acting as redox mediators. The successive
one-electron redox steps with the primary radicals result in fluorescein in its lowest excited singlet state. The method allows
the detection of fluorescein (or its derivatives containing usable linking groups to biomolecules) over several orders of
magnitude of concentration with detection limits well below nanomolar concentration level. The detection limits can still
be lowered, e.g., by addition of azide or bromide ions as coreactants. The results suggest that the derivatives of fluorescein,
such as fluorescein isothiocyanate (FITC), can be detected by time-resolved measurements and thus be efficiently used as electrochemiluminescent
labels in bioaffinity assays. 相似文献
94.
Straka Mika J. Caldarelli Guido Squartini Tiziano Saracco Fabio 《Journal of statistical physics》2018,173(3-4):1252-1285
Journal of Statistical Physics - Bipartite networks provide an insightful representation of many systems, ranging from mutualistic networks of species interactions to investment networks in... 相似文献
95.
Rissanen SM Kankaanpää M Tarvainen MP Novak V Novak P Hu K Manor B Airaksinen O Karjalainen PA 《IEEE transactions on bio-medical engineering》2011,58(9):2545-2553
Deep brain stimulation (DBS) is effective in reducing motor symptoms in Parkinson's disease (PD). However, objective methods for quantifying its efficacy are lacking. We present a principal component (PC)-based tracking method for quantifying the effects of DBS in PD by using electromyography (EMG) and acceleration measurements. Ten parameters capturing PD characteristic signal features were initially extracted from isometric EMG and acceleration recordings. Using a PC approach, the original parameters were transformed into a smaller number of PCs. Finally, the effects of DBS were quantified by examining the PCs in a low-dimensional feature space. The EMG and acceleration data from 13 PD patients with DBS ON and OFF, and 13 healthy age-matched controls were used for analysis. Clinical evaluation of patients showed that their motor symptoms were effectively reduced with DBS. The analysis results showed that the signal characteristics of 12 patients were more similar to those of the healthy controls with DBS ON than with DBS OFF. These observations indicate that the PC-based tracking method can be used to objectively quantify the effects of DBS on the neuromuscular function of PD patients. Further studies are suggested to estimate the clinical sensitivity of the method to different types of PD. 相似文献
96.
Junichiro Sakamoto Akiko Imaizumi Yoshinori Sasaki Takashi Kamio Mamoru Wakoh Mika Otonari-Yamamoto Tsukasa Sano 《Magnetic resonance imaging》2014
Purpose
To evaluate the use of the intravoxel incoherent motion (IVIM) technique in half-Fourier single-shot turbo spin-echo (HASTE) diffusion-weighted imaging (DWI), and to compare its accuracy to that of apparent diffusion coefficient (ADC) to predict malignancy in head and neck tumors.Patients and methods
HASTE DW images of 33 patients with head and neck tumors (10 benign and 23 malignant) were evaluated. Using the IVIM technique, parameters (D, true diffusion coefficient; f, perfusion fraction; D*, pseudodiffusion coefficient) were calculated for each tumor. ADC values were measured over a range of b values from 0 to 1000 s/mm2. IVIM parameters and ADC values in benign and malignant tumors were compared using Student's t test, receiver operating characteristics (ROC) analysis, and multivariate logistic regression modeling.Results
Mean ADC and D values of malignant tumors were significantly lower than those of benign tumors (P < 0.05). Mean D* values of malignant tumors were significantly higher than those of benign tumors (P < 0.05). There was no significant difference in mean f values between malignant and benign tumors (P > 0.05). The technique of combining D and D* was the best for predicting malignancy; accuracy for this model was higher than that for ADC.Conclusions
The IVIM technique may be applied in HASTE DWI as a diagnostic tool to predict malignancy in head and neck masses. The use of D and D* in combination increases the diagnostic accuracy in comparison with ADC. 相似文献97.
Tsuji M Gomi S Maeda Y Matsunaga M Hikino S Uto K Tsuji T Kawazumi H 《Langmuir : the ACS journal of surfaces and colloids》2012,28(24):8845-8861
Rapid sphere-to-prism (STP) transformation of silver was studied in aqueous AgNO(3)/NaBH(4)/polyvinylpyrrolidone (PVP)/trisodium citrate (Na(3)CA)/H(2)O(2) solutions by monitoring time-dependent surface plasmon resonance (SPR) bands in the UV-vis region, by examining transmission electron microscopic (TEM) images, and by analyzing emitted gases during fast reaction. Roles of PVP, Na(3)CA, and H(2)O(2) were studied without addition of a reagent, with different timing of each reagent's addition, and with addition of H(2)O(2) to mixtures of spheres and prisms. Results show that prisms can be prepared without addition of PVP, although it is useful to synthesize smaller monodispersed prisms. A new important role of citrate found in this study, besides a known role as a protecting agent of {111} facets of plates, is an assistive agent for shape-selective oxidative etching of Ag nanoparticles by H(2)O(2). The covering of Ag nanoparticles with carboxylate groups is necessary to initiate rapid STP transformation by premixing citrate before H(2)O(2) addition. Based on our data, rapid prism formation starts from the consumption of spherical Ag particles because of shape-selective oxidative etching by H(2)O(2). Oxidative etching of spherical particles by H(2)O(2) is faster than that of prisms. Therefore, spherical particles are selectively etched and dissolved, leaving only seeds of prisms to grow into triangular prisms. When pentagonal Ag nanorods and a mixture of cubes and bipyramids were used as sources of prisms, rod-to-prism (RTP), cube-to-prism (CTP), and bipyramid-to-prism (BTP) transformations were observed in Ag nanocrystals/NaBH(4)/PVP/Na(3)CA/H(2)O(2) solutions. Shape-selective oxidative etching of rods was confirmed using flag-type Ag nanostructures consisting of a triangular plate and a side rod. These data provide useful information for the size-controlled synthesis of triangular Ag prisms, from various Ag nanostructures and using a chemical reduction method, having surface plasmon resonance (SPR) bands at a desired wavelength. 相似文献
98.
Inka Saarikoski Fatima Joki-Korpela Mika Suvanto Tuula T. Pakkanen Tapani A. Pakkanen 《Surface science》2012,606(1-2):91-98
New approaches to the fabrication of microstructures of special shape were developed for polymers. Unusual superhydrophobic surface structures were achieved with the use of flexible polymers and hierarchical molds.Flexible polyurethane?acrylate coatings were patterned with microstructures with use of microstructured aluminum mold in a controlled UV-curing process. Electron microscope images of the UV-cured coatings on polymethylmethacrylate (PMMA) substrates revealed micropillars that were significantly higher than the corresponding depressions of the mold (even 47 vs. 35 μm). The elongation was achieved by detaching the mold from the flexible, partially cured acrylate surface and then further curing the separated microstructure. The modified acrylate surface is superhydrophobic with a water contact angle of 156° and sliding angle of < 10°.Acrylic thermoplastic elastomers (TPE) were patterned with micro?nanostructured aluminum oxide molds through injection molding. The hierarchical surface of the elastomer showed elongated micropillars (57 μm) with nail-head tops covered with nanograss. Comparison with a reference microstructure of the same material (35 μm) indicated that the nanopores of the micro?nanomold assisted the formation of the nail-shaped micropillars. The elasticity of the TPE materials evidently plays a role in the elongation because similar elongation has not been found in hierarchically structured thermoplastic surfaces. The hierarchical micronail structure supports a high water contact angle (164°), representing an increase of 88° relative to the smooth TPE surface. The sliding angle was close to zero degrees, indicating the Cassie–Baxter state. 相似文献
99.
Kopreski RP Briggs JB Lin W Jazdzyk M Miller GP 《The Journal of organic chemistry》2012,77(3):1308-1315
Several o-quinodimethane adducts of [60]fullerene were synthesized and their intramolecular aryl CH-fullerene π interactions were studied using variable temperature-NMR (VT-NMR). Evaluation of the rate constants associated with the first-order transition states for cyclohexene boat-to-boat inversions enables quantification of ΔG(?) values for each inversion. A comparison between two constitutional isomers, only one of which is capable of intramolecular CH-π interactions, provides a lower limit of 0.95 kcal/mol for each aryl CH-fullerene π interaction. 相似文献
100.
Hira D Okuda T Ichihashi M Mizutani A Ishizeki K Okada T Okamoto H 《Chemical & pharmaceutical bulletin》2012,60(3):341-347
The aim of this study was to reveal the relationship between human inspiratory flow patterns and the concomitant drops in pressure in different inhalation devices, and the influence of the devices on inhalation performance. As a model formulation for inhalers, a physically mixed dry powder composed of salbutamol sulfate and coarse lactose monohydrate was selected. The drops in pressure at 28.3?L/min of three inhalation devices, Single-type, Dual-type, and Reverse-type, was 1.0, 5.1, and 8.7?kPa, respectively. Measurements of human inspiratory patterns revealed that although the least resistant device (Single) had large inter- and intra-individual variation of peak flow rate (PFR), the coefficients of variation of PFR of the three devices were almost the same. In tests with a human inspiratory flow simulator in vitro, inhalation performance was higher, but the variation in inhalation performance in the range of human flow patterns was wider, for the more resistant device. To minimize the intra- and inter-individual variation in inhalation performance for the model formulation in this study, a formulation design that allows active pharmaceutical ingredient to detach from the carrier with a lower inhalation flow rate is needed. 相似文献