Home About us Contact
|
Home About us Contact | ||
|
|
||
Moment Analysis (moment + analysis)
Selected AbstractsBond-based 3D-chiral linear indices: Theory and QSAR applications to central chirality codificationJOURNAL OF COMPUTATIONAL CHEMISTRY, Issue 15 2008Juan A. Castillo-Garit Abstract The recently introduced non-stochastic and stochastic bond-based linear indices are been generalized to codify chemical structure information for chiral drugs, making use of a trigonometric 3D-chirality correction factor. These improved modified descriptors are applied to several well-known data sets to validate each one of them. Particularly, Cramer's steroid data set has become a benchmark for the assessment of novel quantitative structure activity relationship methods. This data set has been used by several researchers using 3D-QSAR approaches such as Comparative Molecular Field Analysis, Molecular Quantum Similarity Measures, Comparative Molecular Moment Analysis, E-state, Mapping Property Distributions of Molecular Surfaces, and so on. For that reason, it is selected by us for the sake of comparability. In addition, to evaluate the effectiveness of this novel approach in drug design we model the angiotensin-converting enzyme inhibitory activity of perindoprilate's ,-stereoisomers combinatorial library, as well as codify information related to a pharmacological property highly dependent on the molecular symmetry of a set of seven pairs of chiral N -alkylated 3-(3-hydroxyphenyl)-piperidines that bind ,-receptors. The validation of this method is achieved by comparison with earlier publications applied to the same data sets. The non-stochastic and stochastic bond-based 3D-chiral linear indices appear to provide a very interesting alternative to other more common 3D-QSAR descriptors. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2008 [source] COMPENSATING FOR OUR LOAD OF MUTATIONS: FREEZING THE MELTDOWN OF SMALL POPULATIONSEVOLUTION, Issue 5 2000Art Poon Abstract We have investigated the reduction of fitness caused by the fixation of new deleterious mutations in small populations within the framework of Fisher's geometrical model of adaptation. In Fisher's model, a population evolves in an n -dimensional character space with an adaptive optimum at the origin. The model allows us to investigate compensatory mutations, which restore fitness losses incurred by other mutations, in a context-dependent manner. We have conducted a moment analysis of the model, supplemented by the numerical results of computer simulations. The mean reduction of fitness (i.e., expected load) scaled to one is approximately n/(n + 2Ne), where Ne is the effective population size. The reciprocal relationship between the load and Ne implies that the fixation of deleterious mutations is unlikely to cause extinction when there is a broad scope for compensatory mutations, except in very small populations. Furthermore, the dependence of load on n implies that pleiotropy plays a large role in determining the extinction risk of small populations. Differences and similarities between our results and those of a previous study on the effects of Ne and n are explored. That the predictions of this model are qualitatively different from studies ignoring compensatory mutations implies that we must be cautious in predicting the evolutionary fate of small populations and that additional data on the nature of mutations is of critical importance. [source] Electron localization and the second moment of the exchange hole,INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 11 2009J. G. ÁngyánArticle first published online: 16 APR 200 Abstract The localization tensor, which is a global measure of the itinerant character of the electrons, has been defined by Resta as the second cumulant moment of the position operator per electron. It seems to be a meaningful parameter not only for solids but also for finite molecular systems. In the independent-particle limit, this quantity can be interpreted as the density-weighted average of the second moment of the exchange hole. After examining several possible local measures based on the moment analysis of the exchange hole, it turns out that the density weighted squared exchange hole dipole moment might be a useful local indicator of electron localization. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009 [source] Measurement of the parameters of the mass transfer kinetics in high performance liquid chromatographyJOURNAL OF SEPARATION SCIENCE, JSS, Issue 3-4 2003Kanji Miyabe Abstract Fundamental studies of the mass transfer kinetics are as essential as those of the retention equilibrium for a detailed understanding of the characteristics and the mechanisms of chromatographic separations. The acquisition of a large amount of reliable experimental data and of meaningful results is necessary for any further progress of our knowledge of kinetics. The main goal of this review is to provide information on the methods used to perform accurate measurements and on the data analysis procedures used for deriving the kinetic parameters characterizing mass transfer in HPLC. First, the general characteristics of several methods of determination of some kinetic parameters are briefly reviewed. Secondly, we give detailed explanations of the experimental conditions of the pulse on a plateau method (i.e., elution chromatography on a plateau of finite concentration or pulse response method) and of the data analysis procedures based on moment analysis. Thirdly, we explain some important requirements for the acquisition of appropriate experimental data and discuss corrections to be applied when deriving several kinetic parameters. Fourthly, we discuss the accuracy of the kinetic parameters derived from the pulse on a plateau method and from moment analysis. Finally, some results concerning the mass transfer kinetics in RPLC systems are demonstrated as examples. [source] An automated method for nonparametric kinetic analysis of clinical DCE-MRI data: Application to glioblastoma treated with bevacizumabMAGNETIC RESONANCE IN MEDICINE, Issue 5 2010Gregory Z. Ferl Abstract Here, we describe an automated nonparametric method for evaluating gadolinium-diethylene triamine pentaacetic acid (Gd-DTPA) kinetics, based on dynamic contrast-enhanced,MRI scans of glioblastoma patients taken before and after treatment with bevacizumab; no specific model or equation structure is assumed or used. Tumor and venous blood concentration-time profiles are smoothed, using a robust algorithm that removes artifacts due to patient motion, and then deconvolved, yielding an impulse response function. In addition to smoothing, robustness of the deconvolution operation is assured by excluding data that occur prior to the plasma peak; an exhaustive analysis was performed to demonstrate that exclusion of the prepeak plasma data does not significantly affect results. All analysis steps are executed by a single R script that requires blood and tumor curves as the sole input. Statistical moment analysis of the Impulse response function yields the area under the curve (AUC) and mean residence time (MRT). Comparison of deconvolution results to fitted Tofts model parameters suggests that and AUC of the Impulse response function closely approximate fractional clearance from plasma to tissue (Ktrans) and fractional interstitial volume (ve) . Intervisit variability is shown to be comparable when using the deconvolution method (11% [] and 13%[AUC]) compared to the Tofts model (14%[Ktrans] and 24%[ve]). AUC and both exhibit a statistically significant decrease (P < 0.005) 1 day after administration of bevacizumab. Magn Reson Med 63:1366,1375, 2010. © 2010 Wiley-Liss, Inc. [source] Magnetic properties of ultra-thin epitaxial V/Gd bilayersPHYSICA STATUS SOLIDI (C) - CURRENT TOPICS IN SOLID STATE PHYSICS, Issue 2 2004P. Pankowski Abstract Magnetic properties of a new system of epitaxial vanadium/gadolinium bilayers with different V thickness have been studied. The structure and quality of bilayers was determined by X-ray reflectivity measurements using synchrotron radiation. Hysteresis loops measurements suggest in-plane anisotropy for all samples (Mr/Ms close to 1). Basic magnetic properties: saturation magnetisation, coercive field and remanence were obtained. Average magnetic moment analysis gives a possibility of an induced magnetic moment on vanadium atoms. (© 2004 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source] Activated Carbon Adsorbent for the Aqueous Phase Adsorption of Amoxicillin in a Fixed BedCHEMICAL ENGINEERING & TECHNOLOGY (CET), Issue 4 2010N. J. R. Ornelas Abstract Equilibrium constant and mass transfer parameters are needed for the study of amoxicillin separation in any process involving adsorption in fixed beds. In this work, the adsorption of amoxicillin and 6-aminopenillanic acid in aqueous solution on activated carbon were studied using static adsorption tests. The adsorption capacity was found to be strongly dependent on the pH of the aqueous phase. The adsorption constants, overall mass transfer coefficients, and axial dispersion coefficients for amoxicillin and 6-aminopenillanic acid were determined, by moment analysis, from a series of step tests in a fixed bed packed with activated carbon. The total bed voidage and axial dispersion coefficient were estimated from blue dextran pulse test data at different flow rates. The results show that adsorption intensity increased with increasing temperature. Furthermore, the increasing trend of HETP with velocity suggests that axial dispersion and mass transfer resistance control the column efficiency. [source] Multiple sweep method of moments analysis of electromagnetic scattering from 3D targets on ocean-like rough surfacesMICROWAVE AND OPTICAL TECHNOLOGY LETTERS, Issue 1 2007D. Çolak Abstract This paper presents the multiple sweep method of moments (MSMM) analysis of electromagnetic (EM) scattering from three dimensional (3D) targets on ocean-like rough surfaces. The MSMM is a recursive method for solving the large matrix equations which arise in the method of moments (MoM) analysis of electrically large bodies. In the MSMM, the body is split into P sections and the currents on these sections are found in a sequential downrange-uprange fashion. The first sweep includes the dominant scattering mechanisms and each subsequent sweep includes higher order mechanisms. The results obtained from this study demonstrate that the MSMM is a very reliable and efficient tool for the analysis of this class of problems. The numerical results yield insight into electromagnetic scattering mechanisms associated with a 3D target on a rough surface, and provide accurate and robust reference solutions for more approximate techniques which can handle larger geometries more efficiently. © 2006 Wiley Periodicals, Inc. Microwave Opt Technol Lett 49: 241,247, 2007; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/mop.22074 [source] | ||||||||||