在RHIC的极限碎裂和Ф介子产生(英文)

利用强子和串级联模型LUCIAE研究了PHOBOS的极限碎裂等以及在PHIC进行的Au +Au碰撞中带电粒子多重性的经验标度规律 .对介子的产生机制也通过与带电粒子多重性的比较进行类似的研究 .结果似乎表明在串级碎裂模型中带电粒子和介子有共同的产生机制 .还讨论了PHOBOS经验标度规律的模型依赖性 .     

Characterizing neuromorphologic alterations with additive shape functionals

The European Physical Journal B - The complexity of a neuronal cell shape is known to be related to its function. Specifically, among other indicators, a decreased complexity in the dendritic trees...     

QSAR modeling of in vitro inhibition of cytochrome P450 3A4

We report the QSAR modeling of cytochrome P450 3A4 (CYP3A4) enzyme inhibition using four large data sets of in vitro data. These data sets consist of marketed drugs and drug-like compounds all tested in four assays measuring the inhibition of the metabolism of four different substrates by the CYP3A4 enzyme. The four probe substrates are benzyloxycoumarin, testosterone, benzyloxyresorufin, and midazolam. We first show that using state-of-the-art QSAR modeling approaches applied to only one of these four data sets does not lead to predictive models that would be useful for in silico filtering of chemical libraries. We then present the development and the testing of a multiple pharmacophore hypothesis (MPH) that is formulated as a conceptual extension of the traditional QSAR approach to modeling the promiscuous binding of a large variety of drugs to CYP3A4. In the simplest form, the MPH approach takes advantage of the multiple substrate data sets and identifies the binding of test compounds as either proximal or distal relative to that of a given substrate. Application of the approach to the in silico filtering of test compounds for potential inhibitors of CYP3A4 is also presented. In addition to an improvement in the QSAR modeling for the inhibition of CYP3A4, the results from this modeling approach provide structural insights into the drug-enzyme interactions. The existence of multiple inhibition data sets in the BioPrint database motivates the original development of the concept of a multiple pharmacophore hypothesis and provides a unique opportunity for formulating alternative strategies of QSAR modeling of the inhibition of the in vitro metabolism of CYP3A4.     

Determination of fluoroquinolones in chicken tissues by LC-coupled electrospray ionisation and atmospheric pressure chemical ionisation

The aim of this work was to develop a method for determining seven quinolones (ciprofloxacin, danofloxacin, enrofloxacin, sarafloxacin, difloxacin, oxolinic acid and flumequine) in chicken muscle by LC coupled to MS. Two ionisation techniques, ESI and atmospheric pressure chemical ionisation (APCI) were compared using standard solutions. LOD and LOQwere determined under the optimised conditions for the two sources. The ESI was found the best for the purpose. The optimised method (LC-ESI-MS) was validated for the simultaneous analysis of the quinolones regulated by European Community in spiked chicken tissues, using norfloxacin as internal standard. Recoveries obtained varied in the range 60-109%. This method was compared with LC-UV method established previously.     

Nature of the chemical bond in protonated methane

Protonated methane, CH(5)(+), is a key reactive intermediate in hydrocarbon chemistry and a borderline case for chemical structure theory, being the simplest example of hypercoordinated carbon. Early quantum mechanical calculations predicted that the properties of this species could not be associated with only one structure, because it presents serious limitations of the Born-Oppenheimer approximation. However, ab initio molecular dynamics and diffusion Monte Carlo calculations showed that the most populated structure could be pictured as a CH(3) tripod linked to a H(2) moiety. Despite this controversy, a model for the chemical bonds involved in this ion still lacks. Here we present a modern valence bond model for the electronic structure of CH(5)(+). The chemical bond scheme derived directly from our calculations pictures this ion as H(3)C...H(2)(+). The fluxionality can be seen as the result of a proton transfer between C-H bonds. A new insight on the vibrational bands at approximately 2400 and approximately 2700 cm(-1) is suggested. Our results show that the chemical bond model can be profitably applied to such intriguing systems.     

A Faber–Krahn Inequality for Solutions of Schrödinger’s Equation on Riemannian Manifolds

We consider a bounded open set with smooth boundary \(\Omega \subset M\) in a Riemannian manifold (M, g), and suppose that there exists a non-trivial function \(u\in C({\overline{\Omega }})\) solving the problem

$$\begin{aligned} -\Delta u=V(x)u, \,\, \text{ in }\,\,\Omega , \end{aligned}$$

in the distributional sense, with \(V\in L^\infty (\Omega )\), where \(u\equiv 0\) on \(\partial \Omega .\) We prove a sharp inequality involving \(||V||_{L^{\infty }(\Omega )}\) and the first eigenvalue of the Laplacian on geodesic balls in simply connected spaces with constant curvature, which slightly generalises the well-known Faber–Krahn isoperimetric inequality. Moreover, in a Riemannian manifold which is not necessarily simply connected, we obtain a lower bound for \(||V||_{L^{\infty }(\Omega )}\) in terms of its isoperimetric or Cheeger constant. As an application, we show that if \(\Omega \) is a domain on a m-dimensional minimal submanifold of \({\mathbb {R}}^n\) which lies in a ball of radius R, then

$$\begin{aligned} ||V||_{L^{\infty }(\Omega )}\ge \left( \frac{m}{2R}\right) ^{2}. \end{aligned}$$

     

Classification of pinched positive scalar curvature manifolds

Let (Mn,g), n?3, be a smooth closed Riemannian manifold with positive scalar curvature Rg. There exists a positive constant C=C(M,g) defined by mean curvature of Euclidean isometric immersions, which is a geometric invariant, such that Rg?n(n−1)C. In this paper we prove that Rg=n(n−1)C if and only if (Mn,g) is isometric to the Euclidean sphere Sn(C) with constant sectional curvature C. Also, there exists a Riemannian metric g on Mn such that the scalar curvature satisfies the pinched condition

     

Amyloid fibril formation and other aggregate species formed by human serum albumin association

Under in vitro solution conditions where the native state is destabilized, many proteins present an abnormal structure and metabolism associated with a strong tendency to self-aggregation into a polymeric amyloid fibril structure, suggesting that this ability is a generic feature of the polypeptide chains. Such structures play a key role in different pathogenesis of neurodegenerative diseases such as Alzheimer, Parkinson, or Creutzfeldt-Jakob. Here, we report the formation of amyloid fibrils in the plasma protein human serum albumin under different in vitro conditions monitored using a combination of spectrophotometric and microscopic techniques. Amyloid fibril formation, therefore, is also allowed in a protein with a high degree of structural complexity. We also infer from experimental data the existence of other protein aggregated species than fibrils, some of which seem to be formed by a structural rearrangement of the proper fibrils.     

Sample Preparation for the Determination of Metals in Food Samples Using Spectroanalytical Methods—A Review

Abstract

The present article gives an overview of recent publications and modern techniques of sample preparation for food analysis employing atomic and inorganic mass spectrometric techniques, such as flame atomic absorption spectrometry, chemical vapor generation atomic absorption and atomic fluorescence spectrometry, graphite furnace atomic absorption spectrometry, inductively coupled plasma optical emission spectrometry, and inductively coupled plasma mass spectrometry. Among the most frequently applied sample preparation techniques for food analysis are dry ashing, usually with the addition of an ashing aid, and acid digestion, preferably with the assistance of microwave energy. Slurry preparation, particularly with the assistance of ultrasound, is increasingly used to reduce acid consumption and sample preparation time. Direct analysis of solid samples is gaining importance in the field of food analysis as it offers the highest sensitivity, avoids the use of acids and other aggressive reagents, makes possible the analysis of micro‐samples, and can be applied for fast screening analysis, e.g., of fresh meat.