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91.
92.
Tail data are often modelled by fitting a generalized Pareto distribution (GPD) to the exceedances over high thresholds. In practice, a threshold is fixed and a GPD is fitted to the data exceeding . A difficulty in this approach is the selection of the threshold above which the GPD assumption is appropriate. Moreover the estimates of the parameters of the GPD may depend significantly on the choice of the threshold selected. Sensitivity with respect to the threshold choice is normally studied but typically its effects on the properties of estimators are not accounted for. In this paper, to overcome the difficulties of the fixed-threshold approach, we propose to model extreme and non-extreme data with a distribution composed of a piecewise constant density from a low threshold up to an unknown end point and a GPD with threshold for the remaining tail part. Since we estimate the threshold together with the other parameters of the GPD we take naturally into account the threshold uncertainty. We will discuss this model from a Bayesian point of view and the method will be illustrated using simulated data and a real data set. 相似文献
93.
This paper considers admissibility criteria for non-linear conservation laws based on (i) viscosity and (ii) capillarity and viscosity. It is shown by means of specific examples that while (ii) yields results consistent with experiment for materials exhibiting phase transitions,e.g. a van der Waals fluid, (i) does not. 相似文献
94.
The potential barrier to internal rotation of 1-fluoro-2-haloethanes and allyl halides is plotted against the ionization potential of substituend atoms. 相似文献
95.
Dr. Leon Harrington Dr. Leila T. Alexander Prof. Dr. Stefan Knapp Prof. Dr. Hagan Bayley 《Angewandte Chemie (International ed. in English)》2015,54(28):8154-8159
Protein kinases are critical therapeutic targets. Pim kinases are implicated in several leukaemias and cancers. Here, we exploit a protein nanopore sensor for Pim kinases that bears a pseudosubstrate peptide attached by an enhanced engineering approach. Analyte binding to the sensor peptide is measured through observation of the modulation of ionic current through a single nanopore. We observed synergistic binding of MgATP and kinase to the sensor, which was used to develop a superior method to evaluate Pim kinase inhibitors featuring label‐free determination of inhibition constants. The procedure circumvents many sources of bias or false‐positives inherent in current assays. For example, we identified a potent inhibitor missed by differential scanning fluorimetry. The approach is also amenable to implementation on high throughput chips. 相似文献
96.
Malshe M Raff LM Rockley MG Hagan M Agrawal PM Komanduri R 《The Journal of chemical physics》2007,127(13):134105
A previously reported method for conducting molecular dynamics simulations of gas-phase chemical dynamics on ab initio potential-energy surfaces using modified novelty sampling and feedforward neural networks is applied to the investigation of the unimolecular dissociation of vinyl bromide. The neural network is fitted to a database comprising the MP4(SDQ) energies computed for 71 969 nuclear configurations using an extended basis set. Dissociation rate coefficients and branching ratios at an internal excitation energy of 6.44 eV for all six open reaction channels are reported. The distribution of vibrational energy in HBr formed in three-center dissociation is computed and found to be in excellent accord with experimental measurements. Computational requirements for the electronic structure calculations, neural network training, and trajectory calculations are given. The weight and bias matrices required for implementation of the neural network potential are made available through the Supplementary Material. 相似文献
97.
Kang XF Cheley S Rice-Ficht AC Bayley H 《Journal of the American Chemical Society》2007,129(15):4701-4705
A robust, portable chip containing a single protein nanopore would be a significant development in the practical application of stochastic sensing technology. Here, we describe a chip in which a single alpha-hemolysin (alphaHL) pore in a planar phospholipid bilayer is sandwiched between two layers of agarose gel. These encapsulated nanopore chips remain functional after storage for weeks. The detection of the second messenger inositol 1,4,5-trisphosphate (IP3) was demonstrated with a chip containing a genetically engineered alphaHL pore as the sensor element. 相似文献
98.
In this paper we develop numerical algorithms for the continuationof degenerate homoclinic connections in planar systems. We considerthe case where the equilibrium point has zero trace and twocases of higher-order degeneracies. The method we propose isable to continue homoclinic connections of order up to codimension-four.Application of the algorithm to four examples supports its validityand demonstrates its usefulness. 相似文献
99.
AM Cardoso SM Alexandre CM Barros AJ Correia NM Nibbering 《Rapid communications in mass spectrometry : RCM》1999,13(19):1885-1888
The collision-induced dissociation (CID) of deprotonated arylalkylamines of general formula R(1)C(6)H(4)CHR(2)CH(2)NR(3)(2) (where R(1) = H, OH, F or NO(2); R(2) = H or OH; R(3) = H or CH(3)) generated by negative chemical ionization with H(2)O and D(2)O as ionizing reagents, is discussed. The negative chemical ionization mass spectra show that, in the absence of a hydroxy group in the aromatic ring, deprotonation takes place at the benzylic position whereas the proton is lost from the OH group when present. The nitro compound forms only M(-.) ions. The CID spectra of the deprotonated molecules show that fragmentations are strongly dependent on the structural features of the molecules, namely the presence or absence of substituents in the aromatic ring or aliphatic chain. Copyright 1999 John Wiley & Sons, Ltd. 相似文献
100.
DJ Smith KW Ledingham RP Singhal T McCanny P Graham HS Kilic P Tzallas C Kosmidis AJ Langley PF Taday 《Rapid communications in mass spectrometry : RCM》1999,13(14):1366-1373
With the development of high intensity femtosecond lasers, the ionisation and dissociation dynamics of molecules has become an area of considerable interest. Using the technique of femtosecond laser mass spectrometry (FLMS), the molecules carbon disulphide, pyrimidine, toluene, cyclohexanone and benzaldehyde are studied with pulse widths of 50 fs in the near infrared (IR) wavelength region (790 nm). Results are presented and contrasted for laser beam intensities around 10(15) and 10(16) W cm(-2). For the lower intensities, the mass spectra yield dominant singly charged parent ions. Additionally, the appearance of doubly charged parent ions is evident for carbon disulphide, toluene and benzaldehyde with envelopes of doubly charged satellite species existing in these local regions. Carbon disulphide also reveals a small triply charged component. Such atomic-like features are thought to be a strong fingerprint of FLMS at these intensities. However, upon increasing the laser intensity to approximately 10(16) W cm(-2), parent ion dominance decreases and the appearance of multiply charged atomic species occurs, particularly carbon. This phenomenon has been attributed to Coulomb explosions in which the fast absorption of many photons may produce transient highly ionised parent species which can subsequently blow apart. Copyright 1999 John Wiley & Sons, Ltd. 相似文献