Effective descriptions of molecular structures and the quantitative structure - Activity relationship studies

In this research. we found CoMFA alone could not obtain sufficiently a strong equation to allow confident prediction for aminobenzenes. When some other parameter. such as heat of molecular formation of the compounds, was introduced into the CoMFA model, the results Were improved greatly. It gives us a hint that a better description for molecular structures will yield a better prediction model, and this hint challenged us to look for another method-the projection areas of molecules in 3D space for 3D-QSAR. It is surprising that much better results than that obtained by using CoMFA Were achieved. Besides the CoMFA analysis. multiregression analysis and neural network methods for building the models were used in this paper.

The role of knowledge facilitators and inhibitors: lessons from airline reservations systems.

Strategic frameworks seeking to explain how an organisation may generate superior performance are numerous. Earlier approaches centred on the competitive position of an organisation within its industry, with subsequent attention focused on an organisation's core competences. More recently, research has concentrated on knowledge and organisational learning. By reference to a study of airline-developed computer reservation systems (CRSs), this article explores the strategic importance of information in creating knowledge to generate superior performance. By examining developments in the use, management and control of information derived from CRSs, evidence is presented to explain how CRS-owning airlines have circumvented regulatory controls and increasingly competition to sustain competitive advantage through the development of their information and knowledge systems. This research demonstrates the need for organisations to develop 'knowledge facilitators' that foster the creation of new knowledge. Equally, managers must develop 'knowledge inhibitors' that help to sustain competitive advantage by limiting the abilities of competitors to create knowledge themselves.

Molecular dynamics studies of the STAT3 homodimer:DNA complex: relationships between STAT3 mutations and protein-DNA recognition.

Signal Transducers and Activators of Transcription (STAT) proteins are a group of latent cytoplasmic transcription factors involved in cytokine signaling. STAT3 is a member of the STAT family and is expressed at elevated levels in a large number of diverse human cancers and is now a validated target for anticancer drug discovery.. Understanding the dynamics of the STAT3 dimer interface, accounting for both protein-DNA and protein-protein interactions, with respect to the dynamics of the latent unphosphorylated STAT3 monomer, is important for designing potential small-molecule inhibitors of the activated dimer. Molecular dynamics (MD) simulations have been used to study the activated STAT3 homodimer:DNA complex and the latent unphosphorylated STAT3 monomer in an explicit water environment. Analysis of the data obtained from MD simulations over a 50 ns time frame has suggested how the transcription factor interacts with DNA, the nature of the conformational changes, and ways in which function may be affected. Examination of the dimer interface, focusing on the protein-DNA interactions, including involvement of water molecules, has revealed the key residues contributing to the recognition events involved in STAT3 protein-DNA interactions. This has shown that the majority of mutations in the DNA-binding domain are found at the protein-DNA interface. These mutations have been mapped in detail and related to specific protein-DNA contacts. Their structural stability is described, together with an analysis of the model as a starting-point for the discovery of novel small-molecule STAT3 inhibitors.

Conventional and ultrastructural analyses of the chromosomes of Discocyrtus pectinifemur (Opiliones, Laniatores, Gonyleptidae)

Among the Opiliones, species of the suborders Cyphophthalmi, Eupnoi, Dyspnoi and Laniatores have shown very diverse diploid chromosome numbers. However, only certain Eupnoi species exhibit XY/XX and ZZ/ZW sex chromosome systems. Considering the scarcity of karyotypical information and the absence of structurally identifiable sex chromosomes in the suborder Laniatores, we decided to analyse the chromosomes and bivalents of Discocyrtus pectinifemur (Gonyleptidae) to identify possible sex differences. Testicular cells examined under light microscopy showed it high diploid number, 2n = 88, meta/submetacentric chromosome morphology and a nucleolar organizer region on pair 35. Prophase I microspreading observed in transmission electron microscopy exhibited 44 synaptonemal complexes with similar electron density and thickness. The total and regular synapsis between the chromosomes of the bivalents was also noted in pachytene nuclei. Male mitotic and meiotic chromosomes revealed no distinct characteristic that could be related to the occurrence of heteromorphic sex chromosomes. Evolutionary trends of chromosome differentiation in the four suborders of Opiliones are discussed here.

Verification Of The Standard Vector Data Model For Interoperability Of River-Geospatial Information

Recently, two international standard organizations, ISO and OGC, have done the work of standardization for GIS. Current standardization work for providing interoperability among GIS DB focuses on the design of open interfaces. But, this work has not considered procedures and methods for designing river geospatial data. Eventually, river geospatial data has its own model. When we share the data by open interface among heterogeneous GIS DB, differences between models result in the loss of information. In this study a plan was suggested both to respond to these changes in the information envirnment and to provide a future Smart River-based river information service by understanding the current state of river geospatial data model, improving, redesigning the database. Therefore, primary and foreign key, which can distinguish attribute information and entity linkages, were redefined to increase the usability. Database construction of attribute information and entity relationship diagram have been newly redefined to redesign linkages among tables from the perspective of a river standard database. In addition, this study was undertaken to expand the current supplier-oriented operating system to a demand-oriented operating system by establishing an efficient management of river-related information and a utilization system, capable of adapting to the changes of a river management paradigm.

Conventional and ultrastructural analyses of the chromosomes of Discocyrtus pectinifemur (Opiliones, Laniatores, Gonyleptidae)

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Visual and acoustic communication in the Brazilian torrent frog, Hylodes asper (Anura : Leptodactylidae)

We studied the signaling, territorial, and courtship behaviors of the diurnal frog Hylodes asper. Visual and acoustic communication were used during intraspecific interactions involving males, females. and subadults. Hylodes aspcr has a complex visual communication system, of which foot-flagging is the most distinctive display observed in the repertoire of visual signals. The splash zone produced by the waterfalls and torrents creates a high, nearly constant, humidity near the streams, reducing the risk of desiccation which enables the diurnal activity of H. asper. Although the ambient sound pressure levels (SPL), measured at the calling sites, are similar to the SPL of the advertisement calls, the high-pitched calls of H, asper, are spectrally different from the noise produced by the water current. Thus. The ambient noise produced by the water current may not interfere significantly with the acoustic communication of this species. The noise and the nearly constant and high humidity produced by the torrents and waterfalls, along with the availability of Light, probably favored the evolution of contrasting colors and visual communication in H. asper: Males of H, aspcr excavate underwater chambers that are probably used to shelter the eggs and to prevent the clutch from being drifted downstream.

The assessment of change in rural landscape and the analysis of the driving forces. Proposal of a spatial model for the rural built environment

The presented study carried out an analysis on rural landscape changes. In particular the study focuses on the understanding of driving forces acting on the rural built environment using a statistical spatial model implemented through GIS techniques. It is well known that the study of landscape changes is essential for a conscious decision making in land planning. From a bibliography review results a general lack of studies dealing with the modeling of rural built environment and hence a theoretical modelling approach for such purpose is needed. The advancement in technology and modernity in building construction and agriculture have gradually changed the rural built environment. In addition, the phenomenon of urbanization of a determined the construction of new volumes that occurred beside abandoned or derelict rural buildings. Consequently there are two types of transformation dynamics affecting mainly the rural built environment that can be observed: the conversion of rural buildings and the increasing of building numbers. It is the specific aim of the presented study to propose a methodology for the development of a spatial model that allows the identification of driving forces that acted on the behaviours of the building allocation. In fact one of the most concerning dynamic nowadays is related to an irrational expansion of buildings sprawl across landscape. The proposed methodology is composed by some conceptual steps that cover different aspects related to the development of a spatial model: the selection of a response variable that better describe the phenomenon under study, the identification of possible driving forces, the sampling methodology concerning the collection of data, the most suitable algorithm to be adopted in relation to statistical theory and method used, the calibration process and evaluation of the model. A different combination of factors in various parts of the territory generated favourable or less favourable conditions for the building allocation and the existence of buildings represents the evidence of such optimum. Conversely the absence of buildings expresses a combination of agents which is not suitable for building allocation. Presence or absence of buildings can be adopted as indicators of such driving conditions, since they represent the expression of the action of driving forces in the land suitability sorting process. The existence of correlation between site selection and hypothetical driving forces, evaluated by means of modeling techniques, provides an evidence of which driving forces are involved in the allocation dynamic and an insight on their level of influence into the process. GIS software by means of spatial analysis tools allows to associate the concept of presence and absence with point futures generating a point process. Presence or absence of buildings at some site locations represent the expression of these driving factors interaction. In case of presences, points represent locations of real existing buildings, conversely absences represent locations were buildings are not existent and so they are generated by a stochastic mechanism. Possible driving forces are selected and the existence of a causal relationship with building allocations is assessed through a spatial model. The adoption of empirical statistical models provides a mechanism for the explanatory variable analysis and for the identification of key driving variables behind the site selection process for new building allocation. The model developed by following the methodology is applied to a case study to test the validity of the methodology. In particular the study area for the testing of the methodology is represented by the New District of Imola characterized by a prevailing agricultural production vocation and were transformation dynamic intensively occurred. The development of the model involved the identification of predictive variables (related to geomorphologic, socio-economic, structural and infrastructural systems of landscape) capable of representing the driving forces responsible for landscape changes.. The calibration of the model is carried out referring to spatial data regarding the periurban and rural area of the study area within the 1975-2005 time period by means of Generalised linear model. The resulting output from the model fit is continuous grid surface where cells assume values ranged from 0 to 1 of probability of building occurrences along the rural and periurban area of the study area. Hence the response variable assesses the changes in the rural built environment occurred in such time interval and is correlated to the selected explanatory variables by means of a generalized linear model using logistic regression. Comparing the probability map obtained from the model to the actual rural building distribution in 2005, the interpretation capability of the model can be evaluated. The proposed model can be also applied to the interpretation of trends which occurred in other study areas, and also referring to different time intervals, depending on the availability of data. The use of suitable data in terms of time, information, and spatial resolution and the costs related to data acquisition, pre-processing, and survey are among the most critical aspects of model implementation. Future in-depth studies can focus on using the proposed model to predict short/medium-range future scenarios for the rural built environment distribution in the study area. In order to predict future scenarios it is necessary to assume that the driving forces do not change and that their levels of influence within the model are not far from those assessed for the time interval used for the calibration.

Similarity Mapplet: Interactive Visualization of the Directory of Useful Decoys and ChEMBL in High Dimensional Chemical Spaces

An Internet portal accessible at www.gdb.unibe.ch has been set up to automatically generate color-coded similarity maps of the ChEMBL database in relation to up to two sets of active compounds taken from the enhanced Directory of Useful Decoys (eDUD), a random set of molecules, or up to two sets of user-defined reference molecules. These maps visualize the relationships between the selected compounds and ChEMBL in six different high dimensional chemical spaces, namely MQN (42-D molecular quantum numbers), SMIfp (34-D SMILES fingerprint), APfp (20-D shape fingerprint), Xfp (55-D pharmacophore fingerprint), Sfp (1024-bit substructure fingerprint), and ECfp4 (1024-bit extended connectivity fingerprint). The maps are supplied in form of Java based desktop applications called “similarity mapplets” allowing interactive content browsing and linked to a “Multifingerprint Browser for ChEMBL” (also accessible directly at www.gdb.unibe.ch) to perform nearest neighbor searches. One can obtain six similarity mapplets of ChEMBL relative to random reference compounds, 606 similarity mapplets relative to single eDUD active sets, 30 300 similarity mapplets relative to pairs of eDUD active sets, and any number of similarity mapplets relative to user-defined reference sets to help visualize the structural diversity of compound series in drug optimization projects and their relationship to other known bioactive compounds.

Ionotropic Glutamate Receptors Show Unique Distribution and Localization in the Dorsal Cochlear Nucleus of the Rhesus Monkey

The dorsal cochlear nucleus (DCN) receives auditory information via the auditory nerve coming from the cochlea. It is responsible for much of the integration of auditory information, and it projects this auditory information to higher auditory brain centers for further processing. This study focuses on the DCN of adult Rhesus monkeys to characterize two specific cell types, the fusiform and cartwheel cell, based on morphometric parameters and type of glutamate receptor they express. The fusiform cell is the main projection neuron, while the cartwheel cell is the main inhibitory interneuron. Expression of AMPA glutamate receptor subunits is localized to certain cell types. The activity of the CN depends on the AMPA receptor subunit composition and expression. Immunocytochemistry, using specific antibodies for AMPA glutamate receptor subunits GluR1, GluR2/3 and GluR4, was used in conjunction with morphometry to determine the location, morphological characteristics and expression of AMPA receptor subunits in fusiform and cartwheel cells in the primate DCN. Qualitative as well as quantitative data indicates that there are important morphological differences in cell location and expression of AMPA glutamate receptor subunits between the rodent DCN and that of primates. GluR2/3 is widely expressed in the primate DCN. GluR1 is also widely expressed in the primate DCN. GluR4 is diffusely expressed. Expression of GluR2/3 and GluR4 in the primate is similar to that of the rodent. However, expression of GluR1 is different. GluR1 is only expressed by cartwheel cells in the rodent DCN, but is expressed by a variety of cells, including fusiform cells, in the DCN of the primate.

Proceedings of the U.S. Nuclear Regulatory Commission Tenth Water Reactor Safety Research Information Meeting, held at National Bureau of Standards, Gaithersburg, Maryland, October 12-15, 1982 /

Includes papers describing research sponsored by the Office of Nuclear Regulatory Research, NRC.

Proceedings of the U.S. Nuclear Regulatory Commission Eleventh Water Reactor Safety Research Information Meeting, held at National Bureau of Standards, Gaithersburg, Maryland, October 24-28, 1983 /

Includes bibliographies.

Transactions of the Eleventh Water Reactor Safety Research Information Meeting, to be held at National Bureau of Standards, Gaithersburg, Maryland, October 24-28, 1983 /

Includes summaries of papers reporting on research sponsored by the office of Nuclear Regulatory Research, USNRC.