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941.
942.
Andrea Mariela Araya‐Sibaja Valdir Soldi Carlos Eduardo Maduro de Campos Simone Gonalves Cardoso Silvia Lucia Cuffini 《Crystal Research and Technology》2016,51(1):49-57
The selective crystallization of progesterone polymorphs prepared by Polymer‐Induced Heteronucleation (PIHn) method was investigated. Polyvinyl alcohol (PVA), hydroxypropyl methylcellulose (HPMC), dextran, gelatin, polyisoprene (PI), and acrylonitrile/butadiene copolymer (NBR) were used as heteronucleants. Crystallizations were conducted from 0.5, 10 and 40 mg mL−1 solutions in chloroform at room temperature by solvent evaporation. The samples were characterized by X‐ray powder diffraction, differential scanning calorimetry, infrared spectroscopy and scanning electron microscopy. Form 2 was obtained from 0.5 mg mL−1 solution in almost all polymers. A mixture of both polymorphs crystallized from the three concentrations on gelatine; from 10 and 40mg mL−1 on PVA and HPMC and, from 10 mg mL−1 solutions on NBR. Form 2 crystallized on HPMC was stable for three months under ambient stress conditions (40ºC and 75% RH). These results are good evidence that the tailoring of new formulations and devices with progesterone the metastable and more soluble form 2 is possible. 相似文献
943.
Quantum optimal control theory allows us to design accurate quantum gates. We employ it to design high-fidelity two-bit gates for Josephson charge qubits in the presence of both leakage and noise. Our protocol considerably increases the fidelity of the gate and, more important, it is quite robust in the disruptive presence of 1/f noise. The improvement in the gate performances discussed in this work (errors approximately 10(-3)-10(-4) in realistic cases) allows us to cross the fault tolerance threshold. 相似文献
944.
Dalla Bella S Giguère JF Peretz I 《The Journal of the Acoustical Society of America》2007,121(2):1182-1189
Most believe that the ability to carry a tune is unevenly distributed in the general population. To test this claim, we asked occasional singers (n=62) to sing a well-known song in both the laboratory and in a natural setting (experiment 1). Sung performances were judged by peers for proficiency, analyzed for pitch and time accuracy with an acoustic-based method, and compared to professional singing. The peer ratings for the proficiency of occasional singers were normally distributed. Only a minority of the occasional singers made numerous pitch errors. The variance in singing proficiency was largely due to tempo differences. Occasional singers tended to sing at a faster tempo and with more pitch and time errors relative to professional singers. In experiment 2 15 nonmusicians from experiment 1 sang the same song at a slow tempo. In this condition, most of the occasional singers sang as accurately as the professional singers. Thus, singing appears to be a universal human trait. However, two of the occasional singers maintained a high rate of pitch errors at the slower tempo. This poor performance was not due to impaired pitch perception, thus suggesting the existence of a purely vocal form of tone deafness. 相似文献
945.
The misfolding and aggregation of proteins is a common phenomenon both in the cell, in in vitro protein refolding, and the corresponding biotechnological applications. Most importantly, it is involved in a wide range of diseases, including some of the most prevalent neurodegenerative disorders. However, the range of methods available to analyze this highly heterogeneous process and the resulting aggregate structures has been very limited. Here we present an approach that uses confocal single molecule detection of FRET-labeled samples employing four detection channels to obtain information about diffusivity, anisotropy, fluorescence lifetimes and Förster transfer efficiencies from a single measurement. By combining these observables, this method allows the separation of subpopulations of folded and misfolded proteins in solution with high sensitivity and a differentiation of aggregates generated under different conditions. We demonstrate the versatility of the method with experiments on rhodanese, an aggregation-prone two-domain protein. 相似文献
946.
The generalized Crooks theorem (GCT) for deterministic non-Hamiltonian molecular dynamics simulations [Phys. Rev. E 75, 050101 (2007)] connects the probabilities of nonequilibrium realizations switching the system between two thermodynamic states, to the partition functions of these states. In comparison to the "classical" Crooks nonequilibrium work theorem [J. Stat. Phys. 90, 1481 (1998)], which deals with realizations involving only mechanical work, the GCT also accounts for additional work resulting from changes of the intensive and extensive thermodynamic variables of the system. In this article we present a numerical verification of the GCT using a Lennard-Jones fluid model where two particles are subject to a time-dependent external potential. Moreover, in order to switch the system between different thermodynamic states, the temperature and the pressure (or volume), which are controlled through the Martyna-Tobias-Klein equations of motion [J. Chem. Phys. 101, 4177 (1994)], are also varied externally. The free energy difference between states characterized by different distances of the target particles is evaluated using both a standard methodology (pair radial distribution functions) and the GCT. In order to exploit the various options provided by the GCT approach, i.e., the possibility of temperature/pressure/volume changes during the realizations, the free energy difference is recovered via arbitrary thermodynamic cycles. In all tests, the GCT is quantitatively verified. 相似文献
947.
Kessairi K Capaccioli S Prevosto D Lucchesi M Rolla P 《The Journal of chemical physics》2007,127(17):174502
We investigated, by means of dielectric spectroscopy, the relaxation dynamics of glass forming binary mixtures composed by the quite rigid polar molecules tert-butylpyridine dissolved in the apolar solvent tristyrene. By changing the relative concentration of the components we observed a transition from a relaxation scenario with a structural process and an excess wing to that with a structural process and a well resolved secondary process. Another relaxation process, slower than the latter, was observed, well below Tg. Our detailed analysis evidenced that the secondary relaxation with shorter relaxation time can be identified as the Johari-Goldstein relaxation for all the mixtures, whereas the new relaxation process was attributed to a different type of motion of tert-butylpyridine needing a larger amount of free volume for the molecular rotation. 相似文献
948.
The authors develop an efficient particle labeling procedure based on a linked cell algorithm which is shown to reduce the computing time for a molecular dynamics simulation by a factor of 3. They prove that the improvement of performance is due to the efficient fulfillment of both spatial and temporal locality principles, as implemented by the contiguity of labels corresponding to interacting atoms. Finally, they show that the present label reordering procedure can be used to devise an efficient parallel one-dimensional domain decomposition molecular dynamics scheme. 相似文献
949.
Mikolasch A Niedermeyer TH Lalk M Witt S Seefeldt S Hammer E Schauer F Gesell Salazar M Hessel S Jülich WD Lindequist U 《Chemical & pharmaceutical bulletin》2007,55(3):412-416
Sixteen novel cephalosporins were synthesized by amination of 2,5-dihydroxybenzoic acid derivatives with the aminocephalosporins cefadroxil, cefalexin, cefaclor, and the structurally related carbacephem loracarbef using laccases from Trametes sp. or Myceliophthora thermophila. All products inhibited the growth of several Gram positive bacterial strains in the agar diffusion assay, among them methicillin-resistant Staphylococcus aureus and vancomycin-resistant enterococci. The products protected mice against an infection with Staphylococcus aureus lethal to the control animals. Cytotoxicity and acute toxicity of the new compounds were negligible. The results show the usefulness of laccase for the synthesis of potential new antibiotics. The biological activity of the new compounds stimulates intensified pharmacological tests. 相似文献
950.
The first 5-substituted trihydro(azolyl)borate system, the sodium trihydro(5-CF3-pyrazol-1-yl)borate, Na[H3B(5-(CF3)pz)], has been synthesized by the reaction of 3-trifuoromethyl-pyrazole with NaBH4 in high yield. Na[H3B(5-(CF3)pz)] reacts with AgNO3 in the presence of monodentate tertiary phosphanes PR3 (PR3=P(C6H5)3, P(p-C6H4CH3)3, P(m-C6H4CH3)3, P(o-C6H4CH3)3, or PCH3(C6H5)2) to afford silver(I) bis(phosphane) adducts. These compounds have been characterized by elemental analyses, FTIR, ESI-MS, and multinuclear (1H, 19F, and 31P) NMR spectroscopy. Solid-state structures of {[H3B(5-(CF3)pz)]Ag[P(C6H5)3]2} and {[H3B(5-(CF3)pz)]Ag[P(p-C6H4CH3)3]2} are also reported. They feature kappa2-N,H-bonded trihydro(pyrazolyl)borate ligands and pseudo-tetrahedral silver atoms. 相似文献