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.     

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.     

Promatech公司推出多用剑杆织机

意大利织机制造商Ｐｒｏｍａｔｅｃｈ公司以Ｓｏｍｅｔ品牌推出了一种新型剑杆织机。这种以“Ａｌｐｈａ”命名的织机于２００１年９月底首次在一个演示间里亮相，随后又成为新加坡ＩＴＭＡ　Ａｓｉａ展会上的一个亮点。Ｓｏｍｅｔ公司剑杆织机产品经理Ｐｉｅｒｍａｒｃｏ　Ａｒｎｏｌｄｉ先生说，这种新型织机操作简便，可靠性高和多用性强，能以非常高的织造速度织许多种织物。一、Ａｌｐｈａ剑杆织机的性能１．操作简便Ａｌｐｈａ的设计使操作工很容易接近机器和修复断头。例如：打纬点与胸梁之间的距离大幅度缩短，使操作工更容易用手来…     

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)     

Introduction of a nonlinearity measure for principal component models

Although principal component analysis (PCA) is an important tool in standard multivariate data analysis, little interest has been devoted to assessing whether the underlying relationship within a given variable set can be described by a linear PCA model or whether nonlinear PCA must be utilized. This paper addresses this deficiency by introducing a nonlinearity measure for principal component models. The measure is based on the following two principles: (i) the range of recorded process operation is divided into smaller regions; and (ii) accuracy bounds are determined for the sum of the discarded eigenvalues. If this sum is within the accuracy bounds for each region, the process is assumed to be linear and vice versa. This procedure is automated through the use of cross-validation. Finally, the paper shows the utility of the new nonlinearity measure using two simulation studies and with data from an industrial melter process.     

Case Study-Based Challenges of Quality Concrete Finishing for Architecturally Complex Structures

This paper focuses on the procedure utilized in the construction of tilt-up irregular concrete panels that are constructed on-site using concrete slabs and wooden formwork. The case study required high-quality concrete finishing. The erection and installation procedure called for a maximum panel-to-panel joint tolerance of 1.27?cm (0.5?in.), often 90° joints between panels. To meet precision requirements, the casting slabs were leveled and flattened with laser screed technology and smoothed with chemical solutions. To ensure that the final result met expectations, a mock-up model was built using different types of materials and to simulate site constraints. The architectural design is a composition of precast concrete panels like “Lego” pieces assembled similarly to a jigsaw puzzle. The unique construction process required a state-of-the-art analysis to produce the set quality. Quality conditions as set by the owner included creating a smooth concrete surface on all panels while avoiding damages and reducing equipment and material costs. The proposed methodology is described through its implementation on the case study, which is also described in this paper.