Prediction of Chameleonic Efficiency

Chameleonic properties, i. e., the capacity of a molecule to hide polarity in non-polar environments and expose it in water, help achieving sufficient permeability and solubility for drug molecules with high MW. We present models of experimental measures of polarity for a set of 24 FDA approved drugs (MW 405-1113) and one PROTAC (MW 1034). Conformational ensembles in aqueous and non-polar environments were generated using molecular dynamics. A linear regression model that predicts chromatographic apparent polarity (EPSA) with a mean unsigned error of 10 Ų was derived based on separate terms for donor, acceptor, and total molecular SASA. A good correlation (R²=0.92) with an experimental measure of hydrogen bond donor potential, Δlog P_oct-tol, was found for the mean hydrogen bond donor SASA of the conformational ensemble scaled with Abraham's A hydrogen bond acidity. Two quantitative measures of chameleonic behaviour, the chameleonic efficiency indices, are introduced. We envision that the methods presented herein will be useful to triage designed molecules and prioritize those with the best chance of achieving acceptable permeability and solubility.     

As the number falls,alternatives to the Hagberg–Perten falling number method: A review

This review examines the application, limitations, and potential alternatives to the Hagberg–Perten falling number (FN) method used in the global wheat industry for detecting the risk of poor end-product quality mainly due to starch degradation by the enzyme α-amylase. By viscometry, the FN test indirectly detects the presence of α-amylase, the primary enzyme that digests starch. Elevated α-amylase results in low FN and damages wheat product quality resulting in cakes that fall, and sticky bread and noodles. Low FN can occur from preharvest sprouting (PHS) and late maturity α-amylase (LMA). Moist or rainy conditions before harvest cause PHS on the mother plant. Continuously cool or fluctuating temperatures during the grain filling stage cause LMA. Due to the expression of additional hydrolytic enzymes, PHS has a stronger negative impact than LMA. Wheat grain with low FN/high α-amylase results in serious losses for farmers, traders, millers, and bakers worldwide. Although blending of low FN grain with sound wheat may be used as a means of moving affected grain through the marketplace, care must be taken to avoid grain lots from falling below contract-specified FN. A large amount of sound wheat can be ruined if mixed with a small amount of sprouted wheat. The FN method is widely employed to detect α-amylase after harvest. However, it has several limitations, including sampling variability, high cost, labor intensiveness, the destructive nature of the test, and an inability to differentiate between LMA and PHS. Faster, cheaper, and more accurate alternatives could improve breeding for resistance to PHS and LMA and could preserve the value of wheat grain by avoiding inadvertent mixing of high- and low-FN grain by enabling testing at more stages of the value stream including at harvest, delivery, transport, storage, and milling. Alternatives to the FN method explored here include the Rapid Visco Analyzer, enzyme assays, immunoassays, near-infrared spectroscopy, and hyperspectral imaging.     

Automatic image hanging protocol for chest radiographs in PACS.

Chest radiography is one of the most widely used techniques in diagnostic imaging. It comprises at least one-third of all diagnostic radiographic procedures in hospitals. However, in the picture archive and communication system, images are often stored with the projection and orientation unknown or mislabeled, which causes inefficiency for radiologists' interpretation. To address this problem, an automatic hanging protocol for chest radiographs is presented. The method targets the most effective region in a chest radiograph, and extracts a set of size-, rotation-, and translation-invariant features from it. Then, a well-trained classifier is used to recognize the projection. The orientation of the radiograph is later identified by locating the neck, heart, and abdomen positions in the radiographs. Initial experiments are performed on the radiographs collected from daily routine chest exams in hospitals and show promising results. Using the presented protocol, 98.2% of all cases could be hung correctly on projection view (without protocol, 62%), and 96.1% had correct orientation (without protocol, 75%). A workflow study on the protocol also demonstrates a significant improvement in efficiency for image display.     

Reciprocal Relationships Between Collective Efficacy and Team Performance in Women's Ice Hockey.

This study examined reciprocal relationships between collective efficacy and team performance over a season of competition in women's intercollegiate ice hockey within weekends where the opponent was constant for 2 games. Collective efficacy beliefs within 12 teams were assessed prior to both games for at least 7 weekends. Team performance indexes produced an overall measure of performance for each game. The average influence of Saturday collective efficacy on Saturday performance was moderate and positive after controlling for Friday performance. The average influence of Friday performance on Saturday collective efficacy was small and positive after removing the influence of Friday collective efficacy from Friday performance. (PsycINFO Database Record (c) 2010 APA, all rights reserved)     

高速网络协议：问题与答案

作者在本文中指出了吉比特网络的目标及其所带来的问题，采用了提出问题并回答问题（或说明可能答案）的方法来阐明。     

On upgrading the numerics in combustion chemistry codes

A method of updating and reusing legacy FORTRAN codes for combustion simulations is presented using the DAEPACK software package. The procedure is demonstrated on two codes that come with the CHEMKIN-II package, CONP and SENKIN, for the constant-pressure batch reactor simulation. Using DAEPACK generated code, analytical derivative calculations, sparsity pattern information, and hidden discontinuity information can be obtained for the models of interest. This information can be easily integrated with different solvers giving the modeler great flexibility in selecting the best solution procedure. Using the generated code, the CONP code was connected to three different solvers, and the SENKIN code was connected to two different solvers. The effect of model formulation, analytical derivatives, sparsity, and sensitivity equation solution method were analyzed for three large kinetic mechanisms for methane, acetylene, and n-heptane. For the n-heptane model, with 544 species and 2446 reactions, a factor of 10-speed improvement over the original solution procedure was found using analytical derivatives and sparse linear algebra. For sensitivity calculations, for a small number of parameters, a factor of 55 improvement over the original solution procedure was found for the n-heptane problem. Upon closer examination of results, no one method is found to always be superior to other methods, and selection of the appropriate solution procedure requires an examination of the specific kinetic mechanism, which is easily conducted using DAEPACK generated code.     

The role of occlusion in the perception of depth, lightness, and opacity.

A theory is presented that explains how the visual system infers the lightness, opacity, and depth of surfaces from stereoscopic images. It is shown that the polarity and magnitude of image contrast play distinct roles in surface perception, which can be captured by 2 principles of perceptual inference. First, a contrast depth asymmetry principle articulates how the visual system computes the ordinal depth and lightness relationships from the polarity of local, binocularly matched image contrast. Second, a global transmittance anchoring principle expresses how variations in contrast magnitudes are used to infer the presence of transparent surfaces. It is argued that these principles provide a unified explanation of how the visual system computes the 3-D surface structure of opaque and transparent surfaces. (PsycINFO Database Record (c) 2010 APA, all rights reserved)     

Reduced modified quadratures for quadratic membrane finite elements

Reduced integration is frequently used in evaluating the element stiffness matrix of quadratically interpolated finite elements. Typical examples are the serendipity (Q8) and Lagrangian (Q9) membrane finite elements, for which a reduced 2 × 2 Gauss–Legendre integration rule is frequently used, as opposed to full 3 × 3 Gauss–Legendre integration. This ‘softens’ these element, thereby increasing accuracy, albeit at the introduction of spurious zero energy modes on the element level. This is in general not considered problematic for the ‘hourglass’ mode common to Q8 and Q9 elements, since this spurious mode is non‐communicable. The remaining two zero energy modes occurring in the Q9 element are indeed communicable. However, in topology optimization for instance, conditions may arise where the non‐communicable spurious mode associated with the elements becomes activated. To effectively suppress these modes altogether in elements employing quadratic interpolation fields, two modified quadratures are employed herein. For the Q8 and Q9 membrane elements, the respective rules are a five and an eight point rule. As compared to fully integrated elements, the new rules enhance element accuracy due to the introduction of soft, higher‐order deformation modes. A number of standard test problems reveal that element accuracy remains comparable to that of the under‐integrated counterparts. Copyright © 2004 John Wiley & Sons, Ltd.