Grouping Computational Data in Resource Caches of Edge-Fog Cloud

A weakly coordinating monodentate heteroaryl thioether directing group has been developed for use in Pd(II) catalysis to orchestrate key elementary steps in the catalytic cycle that require conformational flexibility in a manner that is difficult to accomplish with traditional strongly coordinating directing groups. This benzothiazole thioether, (BT)S, directing group can be used to promote oxidative Heck reactivity of internal alkenes providing a wide range of products in moderate to high yields. To demonstrate the broad applicability of this directing group, arene C–H olefination was also successfully developed. Reaction progress kinetic analysis provides insights into the role of the directing group in each reaction, which is supplemented with computational data for the oxidative Heck reaction. Furthermore, this (BT)S directing group can be transformed into a number of synthetically useful functional groups, including a sulfone for Julia olefination, allowing it to serve as a “masked olefin” directing group in synthetic planning. In order to demonstrate this synthetic utility, natural products (+)-salvianolic acid A and salvianolic acid F are formally synthesized using the (BT)S directed C–H olefination as the key step.

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Multivariate Statistical Analysis Regarding the Formulation of Oxicam-Based Pharmaceutical Hydrogels

Revista de Chimie ◽

10.37358/rc.17.4.5539 ◽

2017 ◽

Vol 68 (4) ◽

pp. 726-731

Author(s):

Lenuta Maria Suta ◽

Anca Tudor ◽

Colette Roxana Sandulovici ◽

Lavinia Stelea ◽

Daniel Hadaruga ◽

...

Keyword(s):

Statistical Analysis ◽

Multivariate Statistical Analysis ◽

Pharmaceutical Formulations ◽

Analysis Data ◽

Multivariate Statistical ◽

Predictive Variables ◽

Rapid Release ◽

Computational Data ◽

Experimental Protocols ◽

Formulation Factors

In this paper, it was analysed the influence of formulation factors over obtaining oxicam hydrogels, using the statistical analysis. Data analysis and predictive modeling by multivariate regression offers a large number of possible explanatory/predictive variables. Therefore, variable selection and dimension reduction is a major task for multivariate statistical analysis, especially for multivariate regressions. The statistical analysis and computational data processing of responses obtained from different pharmaceutical formulations, via different experimental protocols, lead to the optimization of the formulation process. It was found that the most suitable pharmaceutical formulations based on oxicams with the possibility of rapid release contained cyclodextrin, in particular 2-hydroxypropyl-b-cyclodextrin.

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Critical Review on the Chemical Aspects of Cannabidiol (CBD) and Harmonization of Computational Bioactivity Data

Current Medicinal Chemistry ◽

10.2174/0929867327666200210144847 ◽

2020 ◽

Vol 28 (2) ◽

pp. 213-237 ◽

Cited By ~ 5

Author(s):

Andrea Mastinu ◽

Giovanni Ribaudo ◽

Alberto Ongaro ◽

Sara Anna Bonini ◽

Maurizio Memo ◽

...

Keyword(s):

In Silico ◽

Cannabis Sativa ◽

Therapeutic Potential ◽

The Novel ◽

In Silico Studies ◽

Computational Data ◽

Synthetic Approaches ◽

Analytical Approaches ◽

Yield Sensitivity ◽

Therapeutic Profile

: Cannabidiol (CBD) is a non-psychotropic phytocannabinoid which represents one of the constituents of the “phytocomplex” of Cannabis sativa. This natural compound is attracting growing interest since when CBD-based remedies and commercial products were marketed. This review aims to exhaustively address the extractive and analytical approaches that have been developed for the isolation and quantification of CBD. Recent updates on cutting-edge technologies were critically examined in terms of yield, sensitivity, flexibility and performances in general, and are reviewed alongside original representative results. As an add-on to currently available contributions in the literature, the evolution of the novel, efficient synthetic approaches for the preparation of CBD, a procedure which is appealing for the pharmaceutical industry, is also discussed. Moreover, with the increasing interest on the therapeutic potential of CBD and the limited understanding of the undergoing biochemical pathways, the reader will be updated about recent in silico studies on the molecular interactions of CBD towards several different targets attempting to fill this gap. Computational data retrieved from the literature have been integrated with novel in silico experiments, critically discussed to provide a comprehensive and updated overview on the undebatable potential of CBD and its therapeutic profile.

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Applications of the Cambridge Structural Database to molecular inorganic chemistry

Acta Crystallographica Section B Structural Science ◽

10.1107/s0108768102002446 ◽

2002 ◽

Vol 58 (3) ◽

pp. 398-406 ◽

Cited By ~ 62

Author(s):

A. Guy Orpen

Keyword(s):

Inorganic Chemistry ◽

Structural Data ◽

Cambridge Structural Database ◽

High Quality ◽

Computational Data ◽

Inorganic Complexes ◽

Fundamental Research ◽

Structural Database ◽

Structure Correlation ◽

Molecular Dimensions

Applications of the data in the Cambridge Structural Database (CSD) to knowledge acquisition and fundamental research in molecular inorganic chemistry are reviewed. Various classes of application are identified, including the derivation of typical molecular dimensions and their variability and transferability, the derivation and testing of theories of molecular structure and bonding, the identification of reaction paths and related conformational analyses based on the structure correlation hypothesis, and the identification of common and presumably energetically favourable intermolecular interactions. In many of these areas, the availability of plentiful structural data from the CSD is set against the emergence of high-quality computational data on the geometry and energy of inorganic complexes.

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Triosephosphate isomerase deficiency: consequences of an inherited mutation at mRNA, protein and metabolic levels

Biochemical Journal ◽

10.1042/bj20050993 ◽

2005 ◽

Vol 392 (3) ◽

pp. 675-683 ◽

Cited By ~ 26

Author(s):

Judit Oláh ◽

Ferenc Orosz ◽

László G. Puskás ◽

László Hackler ◽

Margit Horányi ◽

...

Keyword(s):

Steady State ◽

Triosephosphate Isomerase ◽

Specific Activity ◽

Energy State ◽

Dihydroxyacetone Phosphate ◽

Peptidase Activity ◽

Mrna Levels ◽

Regulatory Enzymes ◽

Computational Data ◽

Fructose 1,6 Bisphosphate

Triosephosphate isomerase (TPI) deficiency is a unique glycolytic enzymopathy coupled with neurodegeneration. Two Hungarian compound heterozygote brothers inherited the same TPI mutations (F240L and E145Stop), but only the younger one suffers from neurodegeneration. In the present study, we determined the kinetic parameters of key glycolytic enzymes including the mutant TPI for rational modelling of erythrocyte glycolysis. We found that a low TPI activity in the mutant cells (lower than predicted from the protein level and specific activity of the purified recombinant enzyme) is coupled with an increase in the activities of glycolytic kinases. The modelling rendered it possible to establish the steady-state flux of the glycolysis and metabolite concentrations, which was not possible experimentally due to the inactivation of the mutant TPI and other enzymes during the pre-steady state. Our results showed that the flux was 2.5-fold higher and the concentration of DHAP (dihydroxyacetone phosphate) and fructose 1,6-bisphosphate increased 40- and 5-fold respectively in the erythrocytes of the patient compared with the control. Although the rapid equilibration of triosephosphates is not achieved, the energy state of the cells is not ‘sick’ due to the activation of key regulatory enzymes. In lymphocytes of the two brothers, the TPI activity was also lower (20%) than that of controls; however, the remaining activity was high enough to maintain the rapid equilibration of triosephosphates; consequently, no accumulation of DHAP occurs, as judged by our experimental and computational data. Interestingly, we found significant differences in the mRNA levels of the brothers for TPI and some other, apparently unrelated, proteins. One of them is the prolyl oligopeptidase, the activity decrease of which has been reported in well-characterized neurodegenerative diseases. We found that the peptidase activity of the affected brother was reduced by 30% compared with that of his neurologically intact brother.

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Computational and Experimental Study of Laser Microwelding Processes for Electronic Packaging

10.1115/imece2001/epp-24725 ◽

2001 ◽

Author(s):

Wei Han ◽

Ryszard J. Pryputniewicz

Keyword(s):

Experimental Study ◽

Electronic Packaging ◽

Thermal Effects ◽

Resistance Welding ◽

Alternative Methods ◽

Number Of Components ◽

Computational Data ◽

Computational Methodology ◽

Laser Microwelding

Abstract Advances in microelectronics depend on reliable packaging. As sizes of components decrease and number of components per package increases, demands on interconnections, or joining, of two parts, e.g., wire to tab, or tab to tab, increase rapidly. Since traditional joining techniques, such as resistance welding, may no longer produce satisfactory microinterconnections, alternative methods are being developed. One of such methods is based on laser microwelding. In this paper, we discuss fundamental processes involved in laser microwelding, outline a computational methodology to simulate thermal effects produced, describe facilities used, present results, and summarize correlations between the experimental and computational data for applications in electronic packaging.

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Entering the Era of Data Science: Targeted Learning and the Integration of Statistics and Computational Data Analysis

Advances in Statistics ◽

10.1155/2014/502678 ◽

2014 ◽

Vol 2014 ◽

pp. 1-19 ◽

Cited By ~ 6

Author(s):

Mark J. van der Laan ◽

Richard J. C. M. Starmans

Keyword(s):

Big Data ◽

Data Science ◽

State Of The Art ◽

Accurate Estimation ◽

Learning Tools ◽

New Developments ◽

Data Movement ◽

Computational Data ◽

Adaptive Estimators ◽

Data Adaptive

This outlook paper reviews the research of van der Laan’s group on Targeted Learning, a subfield of statistics that is concerned with the construction of data adaptive estimators of user-supplied target parameters of the probability distribution of the data and corresponding confidence intervals, aiming at only relying on realistic statistical assumptions. Targeted Learning fully utilizes the state of the art in machine learning tools, while still preserving the important identity of statistics as a field that is concerned with both accurate estimation of the true target parameter value and assessment of uncertainty in order to make sound statistical conclusions. We also provide a philosophical historical perspective on Targeted Learning, also relating it to the new developments in Big Data. We conclude with some remarks explaining the immediate relevance of Targeted Learning to the current Big Data movement.

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Coarse-to-fine Categorization of Visual Scenes in Scene-selective Cortex

Journal of Cognitive Neuroscience ◽

10.1162/jocn_a_00643 ◽

2014 ◽

Vol 26 (10) ◽

pp. 2287-2297 ◽

Cited By ~ 21

Author(s):

Benoit Musel ◽

Louise Kauffmann ◽

Stephen Ramanoël ◽

Coralie Giavarini ◽

Nathalie Guyader ◽

...

Keyword(s):

Visual Analysis ◽

Retrosplenial Cortex ◽

Dynamic Scenes ◽

Spatial Frequencies ◽

Fmri Study ◽

Outdoor Scenes ◽

Computational Data ◽

Cortical Regions ◽

First Time ◽

Coarse To Fine

Neurophysiological, behavioral, and computational data indicate that visual analysis may start with the parallel extraction of different elementary attributes at different spatial frequencies and follows a predominantly coarse-to-fine (CtF) processing sequence (low spatial frequencies [LSF] are extracted first, followed by high spatial frequencies [HSF]). Evidence for CtF processing within scene-selective cortical regions is, however, still lacking. In the present fMRI study, we tested whether such processing occurs in three scene-selective cortical regions: the parahippocampal place area (PPA), the retrosplenial cortex, and the occipital place area. Fourteen participants were subjected to functional scans during which they performed a categorization task of indoor versus outdoor scenes using dynamic scene stimuli. Dynamic scenes were composed of six filtered images of the same scene, from LSF to HSF or from HSF to LSF, allowing us to mimic a CtF or the reverse fine-to-coarse (FtC) sequence. Results showed that only the PPA was more activated for CtF than FtC sequences. Equivalent activations were observed for both sequences in the retrosplenial cortex and occipital place area. This study suggests for the first time that CtF sequence processing constitutes the predominant strategy for scene categorization in the PPA.

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NHC-catalysed benzoin condensation – is it all down to the Breslow intermediate?

Chemical Science ◽

10.1039/c5sc02186c ◽

2015 ◽

Vol 6 (10) ◽

pp. 6013-6018 ◽

Cited By ~ 60

Author(s):

Julia Rehbein ◽

Stephanie-M. Ruser ◽

Jenny Phan

Keyword(s):

Computational Chemistry ◽

Radical Pair ◽

Benzoin Condensation ◽

Computational Data

The NHC-catalysed benzoin condensation has been studied mechanistically by a combination of experimental and computational chemistry. The presented EPR-spectroscopic and computational data provide evidence for a radical pair as a potential second key-intermediate that is derived from the Breslow-intermediate via an SET process.

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