Application of associative neural networks for prediction of lipophilicity in ALOGPS 2.1 program

This article provides a systematic study of several important parameters of the Associative Neural Network (ASNN), such as the number of networks in the ensemble, distance measures, neighbor functions, selection of smoothing parameters, and strategies for the user-training feature of the algorithm. The performance of the different methods is assessed with several training/test sets used to predict lipophilicity of chemical compounds. The Spearman rank-order correlation coefficient and Parzen-window regression methods provide the best performance of the algorithm. If additional user data is available, an improved prediction of lipophilicity of chemicals up to 2-5 times can be calculated when the appropriate smoothing parameters for the neural network are selected. The detected best combinations of parameters and strategies are implemented in the ALOGPS 2.1 program that is publicly available at http://www.vcclab.org/lab/alogps.     

Flavin-protein interaction in bound glucose oxidase

Glucose oxidase was bound to Sepharose, Sephadex, gelatin, and dextran, yielding immobilized soluble and insoluble derivatives of the enzyme. The soluble preparations possessed higher enzymic activity than the analogous insoluble ones. The reversible dissociation process of the bound enzyme into apoenzyme and flavin adenine dinucleotide (FAD) was studied with the soluble and insoluble glucose oxidase in relation to enzymic activity and conformational changes as measured by circular dichroism and fluorescence methods. Bound apoenzyme was found to be more stable than the apoenzyme obtained from the unmodified glucose oxidase. The binding constant of FAD in bound glucose oxidase (K_diss≈10^-8M) calculated from fluorescent studies was lower than that of FAD in the native enzyme (K_diss10^-10M). The circular dichroism measurements indicated that dextran-bound glucose oxidase has a conformation similar to that of the native enzyme.     

Rational Krylov methods for fractional diffusion problems on graphs

BIT Numerical Mathematics - In this paper we propose a method to compute the solution to the fractional diffusion equation on directed networks, which can be expressed in terms of the graph...     

Convexity preserving interpolation by algebraic curves and surfaces

The problem of interpolation by a convex curve to the vertices of a convex polygon is considered. A natural 1-parameter family ofC algebraic curves solving this problem is presented. This is extended to a solution, of a general Hermite-type problem, in, which the curve also interpolates to one or two prescribedtangents at any desired vertices of the polygon. The construction of these curves is a generalization of well known methods for generatingconic sections. Several properties of this family of algebraic curves are discussed. In addition, the method is generalized to convexC interpolation of strictly convex data sets inR ³ by algebraicsurfaces.     

Magnetic field value in the weak energy release region of the solar corona

Spectrographic data from observations of the polarized weak steplike (with relatively sharp growth t 3 sec and slow decay t 10² sec) solar continuum radioemission are analyzed below. The main results are found using a sweeping spectrograph in the 8–12 GHz frequency range (sweep rate 1 sample per second and frequency resolution 120 MHz) and using the RT-22 radio telescope at the Crimean Astrophysical Observatory (angular resolution 4–6). In a series of events at the leading edge of the continuum a narrow-band frequency drifting emission termed blip-type is found. The degree of continuum circular polarization (p<10%) is low compared to that of the narrow-band component (p20%). Both components of the aforementioned events should be radiating on the second harmonic of the local plasma frequency in the context of a plasma generating mechanism. Based on the model proposed and using the observed degree of circular polarization of each component, we can estimate the strength of the magnetic field within the area of the source and the width of the angular spectrum from the radiating plasma turbulence. The results of analysis of the real microwave events are given below.Radiophysical Research Institute, Nizhnii Novgorod. Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Radiofizika, Vol. 37, No. 7, pp. 874–882, July, 1994.