Chemical environment code and measure of molecular similarity

A new scheme for the code of chemical environments of compounds is described in this paper, and three molecular similarity methods have been used to select nearest neighbors from four different types of probe compounds. One of the methods is based on the C-13 NMR spectra. The second method is based on the code of chemical environments and molecular topological index A(x). The third approach, i.e. the Tanimoto coefficient, is also based on the code of chemical environments, but not to use the topological index. Five nearest neighbors for each probe compound using these three molecular similarity methods were determined and taken from the database of 7309 structures. The results indicate that the scheme of the chemical environment code and the method for similarity measure of intermolecules suggested in this study are reasonable. (C) 1998 Published by Elsevier Science Ltd. All rights reserved.

Higher-order analysis of crack tip fields in elastic power-law hardening materials

A HIGHER-ORDER asymptotic analysis of a stationary crack in an elastic power-law hardening material has been carried out for plane strain, Mode 1. The extent to which elasticity affects the near-tip fields is determined by the strain hardening exponent n. Five terms in the asymptotic series for the stresses have been derived for n = 3. However, only three amplitudes can be independently prescribed. These are K1, K2 and K5 corresponding to amplitudes of the first-, second- and fifth-order terms. Four terms in the asymptotic series have been obtained for n = 5, 7 and 10; in these cases, the independent amplitudes are K1, K2 and K4. It is found that appropriate choices of K2 and K4 can reproduce near-tip fields representative of a broad range of crack tip constraints in moderate and low hardening materials. Indeed, fields characterized by distinctly different stress triaxiality levels (established by finite element analysis) have been matched by the asymptotic series. The zone of dominance of the asymptotic series extends over distances of about 10 crack openings ahead of the crack tip encompassing length scales that are microstructurally significant. Furthermore, the higher-order terms collectively describe a spatially uniform hydrostatic stress field (of adjustable magnitude) ahead of the crack. Our results lend support to a suggestion that J and a measure of near-tip stress triaxiality can describe the full range of near-tip states.

Fracture behavior of axisymmetrical bars under high triaxial stress and large strain cyclic loading

Axisymmetric notched bars with notch roots of large and small radii were tested under large strain cyclic loading. The main attention is focused on the fracture behaviour of steels having cycles to failure within the range 1-100. Our study shows that a gradual transition from a static ductile nature to one of fatigue cleavage can be observed and characterized by the Coffin-Manson formula in a generalized form. Both the triaxial tensile stress within the central region of specimens and static damage caused by the first increasing load have effects on the final failure event. A generalized cyclic strain range parameter DELTAepsilon is proposed as a measure of the numerous factors affecting behaviour. Fractographs are presented to illustrate the behaviour reported in the paper.

Influence of temperature and salinity fluctuations on propagation behaviour of partially coherent beams in oceanic turbulence

A theoretical study of the behaviour of partially coherent beams propagating through oceanic turbulence has been performed. Based on the previously developed knowledge of beam spreading of a partially coherent beam in the atmosphere and the spatial power spectrum of the refractive index of ocean water, we study the normalized root-mean-square width of a partially coherent beam on propagation through oceanic turbulence and its turbulence distance which may be a measure of turbulence resistance. Our analysis indicates that the behaviour of partially coherent beams on propagation may be described by the rate of dissipation of the mean-squared temperature chi(T) and that of salinity chi(S). In terms of a quantity w that defines the contributions of the temperature and salinity distributions to the distribution of the refractive index, chi(S) could be written as a function of chi(T) and w. Therefore, the behaviour of partially coherent beams on propagation can be characterized only by chi(T) for a given w. The results are shown for curved surfaces, from which one can see that partially coherent beams exhibit robust turbulence resistance when the water volume has a smaller chi(T).

Differential effects of ageing on the EEG during pentobarbital and ketamine anaesthesia

Background and objectives: Pentobarbital and ketamine are commonly used in animal experiments, including studies on the effects of ageing on the central nervous system. The electroencephalogram is a sensitive measure of brain activity. The present study i

Interaction of corticosterone and nicotine in regulation of prepulse inhibition in mice

The aim of the present Study was to investigate if different levels of circulating corticosterone (CORT) modulate the effect of nicotine on prepulse inhibition (PPI), a measure of sensorimotor gating that is disrupted in schizophrenia and other mental illnesses. Four groups of mice were investigated: sham-operated, adrenalectomized (ADX) and implanted with a cholesterol pellet, ADX and implanted with a 10 mg CORT pellet, or ADX and 50 mg, of CORT. Different CORT levels or doses of nicotine did not significantly affect startle responses. Baseline PPI was significantly reduced in mice implanted with the highest dose of CORT. In ADX mice implanted with cholesterol, nicotine treatment influenced PPI depending on the prepulse intensity. In ADX mice implanted with 50 mg of CORT, treatment with 10 mg/kg of nicotine caused a significant increase in PPI at all prepulse intensities. Binding studies showed that corticosterone treatment had significantly affected nicotinic acetylcholine receptor (nAChR) density in the mouse brain. Treatment with 50 mg CORT decreased I-125-epibatidine binding in the globus pallidus and I-125-alpha-bungarotoxin binding in the claustrum. These results suggest a possible interaction of corticosterone and nicotine at the level of the alpha4- and alpha7-type nAChR in the regulation of PPI. In situations of high circulating levels of corticosterone, nicotine may be beneficial to restore disruption of PPI. (C) 2004 Elsevier Ltd. All rights reserved.

An algorithm of analysis tools on points distribution in high dimension space: The distance of a point and an infinite sub-space

This paper discusses the algorithm on the distance from a point and an infinite sub-space in high dimensional space With the development of Information Geometry([1]), the analysis tools of points distribution in high dimension space, as a measure of calculability, draw more attention of experts of pattern recognition. By the assistance of these tools, Geometrical properties of sets of samples in high-dimensional structures are studied, under guidance of the established properties and theorems in high-dimensional geometry.

Robustness and Coherence of a Three-Protein Circadian Oscillator: Landscape and Flux Perspectives

Three-protein circadian oscillations in cyanobacteria sustain for weeks. To understand how cellular oscillations function robustly in stochastic fluctuating environments, we used a stochastic model to uncover two natures of circadian oscillation: the potential landscape related to steady-state probability distribution of protein concentrations; and the corresponding flux related to speed of concentration changes which drive the oscillations. The barrier height of escaping from the oscillation attractor on the landscape provides a quantitative measure of the robustness and coherence for oscillations against intrinsic and external fluctuations. The difference between the locations of the zero total driving force and the extremal of the potential provides a possible experimental probe and quantification of the force from curl flux. These results, correlated with experiments, can help in the design of robust oscillatory networks.

Quantifying robustness and dissipation cost of yeast cell cycle network: The funneled energy landscape perspectives

We study the origin of robustness of yeast cell cycle cellular network through uncovering its underlying energy landscape. This is realized from the information of the steady-state probabilities by solving a discrete set of kinetic master equations for the network. We discovered that the potential landscape of yeast cell cycle network is funneled toward the global minimum, G1 state. The ratio of the energy gap between G1 and average versus roughness of the landscape termed as robustness ratio ( RR) becomes a quantitative measure of the robustness and stability for the network. The funneled landscape is quite robust against random perturbations from the inherent wiring or connections of the network. There exists a global phase transition between the more sensitive response or less self-degradation phase leading to underlying funneled global landscape with large RR, and insensitive response or more self-degradation phase leading to shallower underlying landscape of the network with small RR. Furthermore, we show that the more robust landscape also leads to less dissipation cost of the network. Least dissipation and robust landscape might be a realization of Darwinian principle of natural selection at cellular network level. It may provide an optimal criterion for network wiring connections and design.

Funneled landscape leads to robustness of cellular networks: MAPK signal transduction

We uncover the underlying potential energy landscape for a cellular network. We find that the potential energy landscape of the mitogen-activated protein-kinase signal transduction network is funneled toward the global minimum. The funneled landscape is quite robust against random perturbations. This naturally explains robustness from a physical point of view. The ratio of slope versus roughness of the landscape becomes a quantitative measure of robustness of the network. Funneled landscape is a realization of the Darwinian principle of natural selection at the cellular network level. It provides an optimal criterion for network connections and design. Our approach is general and can be applied to other cellular networks.

Monte Carlo simulation of pulsed-laser polymerization in emulsion

The pulsed-laser polymerization in emulsions has been simulated by the Monte Carlo method. Our simulation shows that the best measure of the propagation rate coefficients K-p is the peak maximum of molecular weight distribution for microemulsions when the droplets are small. However, the inflection point at the low-molecular-weight side of the peaks provides the best measure of K-p of bigger droplets. (C) 2000 Elsevier Science Ltd. All rights reserved.

Effects of organic modifiers on solute retention and electrokinetic migrations in micellar electrokinetic capillary chromatography

Influences of seven organic modifiers, including urea, methanol (MeOH), dioxane (DIO), tetrahydrofuran (THF), acetonitrile (ACN), 1-propanol (1-PrOH) and 2-propanol (2-PrOH), on the solute retention and the electrokinetic migrations in micellar electrokinetic capillary chromatography (MEKC) are investigated with sodium dodecyl sulfate (SDS) micelle as pseudostationary phase. It is observed that in the limited concentration ranges used in the MEKC systems the effect of organic modifier concentration on the retention can be described by the equation logk'=logk'(w)-SC for most binary aqueous-organic buffer, but deviations from this retention equation are observed at ACN and particularly THF as organic modifiers. With parameter S as a measure of the elutropic strength, the elutropic strength of the organic modifiers is found to follow a general order urea of modifiers to suppress the electroosmotic mobility follows the order urea < MeOH, ACN < DIO, THF, 1-PrOH, 2-PrOH. The addition of ACN affects the electrophoretic mobility of the SDS micelle in different patterns depending on the buffer composition used, while the addition of the other modifiers leads to a rough linear decrease of the electrophoretic mobility of the SDS micelle. The suppressing strength of THF on the electrophoretic mobility of the SDS micelle is strongly related to the buffer composition, whereas the suppressing strength for the other modifiers follows the sequence urea < MeOH < DIO, 1-PrOH, 2-PrOH. The migration time window is expanded by the use of organic modifiers. Urea and MeOH have the least expanding strength while ACN, DIO, THF, 1-PrOH and 2-PrOH have the highest expanding strength on the migration time window.