Search results for "Computer Science Applications"
showing 10 items of 3993 documents
GUI Implementation of VCDtools, A Program to Analyze Computed Vibrational Circular Dichroism Spectra
2020
As computing power increases, vibrational circular dichroism (VCD) calculations on molecules of larger sizes and complexities become possible. At the same time, the spectra resulting from these computations become increasingly more cumbersome to analyze. Here, we describe the GUI implementation into the Amsterdam Density Functional (ADF) software package of VCDtools, a toolbox that provides a user-friendly means to analyze VCD spectra. Key features are the use of the generalized coupled oscillator analysis methods, as well as an easy visualization of the atomic electric and magnetic transition dipole moments which together provide detailed insight in the origin of the VCD intensity. Using s…
Experimental-Like Affinity Constants and Enantioselectivity Estimates from Flexible Docking
2012
Experimental-like affinity constants and enantioselectivity estimates, not predicted so far computationally, were obtained using a novel flexible modeling/docking combined strategy. The S- and R-warfarin-human serum albumin (HSA, site I) complexes were used as an interaction model. The process for a verified estimation includes the following: (i) ionized open chain forming at physiological pH (a recent focus); (ii) conformational search (molecular mechanics and Monte Carlo methods); (iii) rigid protein-flexible ligand docking (GlideXP) generating low energy paired S- and R-poses; (iv) graphical comparison against the X-ray crystal structure (unsatisfactory verification step); (v) quantum po…
How Fragile We Are: Influence of Stimulator of Interferon Genes (STING) Variants on Pathogen Recognition and Immune Response Efficiency.
2022
AbstractThe STimulator of INterferon Genes (STING) protein is a cornerstone of the human immune response. Its activation by cGAMP upon the presence of cytosolic DNA stimulates the production of type I interferons and inflammatory cytokines which are crucial for protecting cells from infections. STING signaling pathway can also influence both tumor-suppressive and tumor-promoting mechanisms, rendering it an appealing target for drug design. In the human population, several STING variants exist and exhibit dramatic differences in their activity, impacting the efficiency of the host defense against infections. Understanding the differential molecular mechanisms exhibited by these variants is o…
Targeting the JAK/STAT Pathway: A Combined Ligand- and Target-Based Approach
2021
Janus kinases (JAKs) are a family of proinflammatory enzymes able to mediate the immune responses and the inflammatory cascade by modulating multiple cytokine expressions as well as various growth factors. In the present study, the inhibition of the JAK-signal transducer and activator of transcription (STAT) signaling pathway is explored as a potential strategy for treating autoimmune and inflammatory disorders. A computationally driven approach aimed at identifying novel JAK inhibitors based on molecular topology, docking, and molecular dynamics simulations was carried out. For the best candidates selected, the inhibitory activity against JAK2 was evaluated in vitro. Two hit compounds with…
Data Analytics in Healthcare: A Tertiary Study
2022
AbstractThe field of healthcare has seen a rapid increase in the applications of data analytics during the last decades. By utilizing different data analytic solutions, healthcare areas such as medical image analysis, disease recognition, outbreak monitoring, and clinical decision support have been automated to various degrees. Consequently, the intersection of healthcare and data analytics has received scientific attention to the point of numerous secondary studies. We analyze studies on healthcare data analytics, and provide a wide overview of the subject. This is a tertiary study, i.e., a systematic review of systematic reviews. We identified 45 systematic secondary studies on data analy…
Los Mapas de Gestión de las Empresas Cotizadas Chilenas. Análisis Cuantitativo
2017
espanolEste articulo evalua las clases de gestion adoptadas por las empresas localizadas en la region de Las Condes (Chile) a traves de la metodologia contable de los graficos radiales. Esta metodologia aplicada sobre dos empresas que utilizan dos diferentes clases de gestion, justifica las relaciones que existen entre los indicadores radiales y financieros. Los resultados contrastados con los precios de las acciones de las empresas analizadas en el mercado secundario confirman la validez de las relaciones anteriores. El analisis realizado ha permitido obtener generalizaciones sobre las distintas clases de gestion en la comuna de Las Condes, de acuerdo con el sentido multidimensional de los…
Can aromaticity be connected with molecular polarizability? A theoretical study of benzene isomers and five-membered heterocyclic molecules
2004
Extended calculations of molecular electric dipole polarizability tensor, at Hartree-Fock and correlated level of accuracy (MP2, CCS, CC2, CCSD, and CCSD(T)) have been carried out to investigate whether aromaticity could be related to the electric dipole polarizability of planar ring systems. The calculations prove the exaltation of the average property of conjugated molecules, which is possibly due to their easily polarizable π-electron cloud. On the other hand, theoretical out-of-plane polarizability components are smaller in benzene than in any other C$_6$H$_6$ isomer. The aromatic stabilization energies of monosubstituted five-membered conjugated cyclic molecules increase in the same di…
An ecological dynamics rationale to explain home advantage in professional football
2016
Despite clear findings, research on home advantage in team sports lacks a comprehensive theoretical rationale for understanding why this phenomenon is so compelling. The aim of this study was to provide an explanatory theoretical rationale in ecological dynamics for the influence of home advantage observed in research on professional football. We recorded 30 competitive matches and analyzed 13958 passes, from one highly successful team in the Portuguese Premier League, during season 2010/2011. Performance data were analyzed using the Match Analysis Software—Amisco[Formula: see text] (version 3.3.7.25), allowing us to characterize team activity profiles. Results were interpreted from an ecol…
Why the Pirate Party Won the German Election of 2009 or The Trouble With Predictions: A Response to Tumasjan, A., Sprenger, T. O., Sander, P. G., &am…
2011
In their article “Predicting Elections with Twitter: What 140 Characters Reveal About Political Sentiment,” the authors Andranik Tumasjan, Timm O. Sprenger, Philipp G. Sandner, and Isabell M. Welpe (TSSW) the authors claim that it would be possible to predict election outcomes in Germany by examining the relative frequency of the mentions of political parties in Twitter messages posted during the election campaign. In this response we show that the results of TSSW are contingent on arbitrary choices of the authors. We demonstrate that as of yet the relative frequency of mentions of German political parties in Twitter message allows no prediction of election results.
Adapting Cohort-Component Methods to a Microsimulation: A case study
2022
Social scientists generally take United Nations (UN) population projections as the baseline when considering the potential impact of any changes that could affect fertility, mortality or migration, and the UN typically does projections using the cohort-component method (CCM). The CCM technique is computationally simple and familiar to demographers. However, in order to avoid the exponential expansion of complexity as new dimensions of individual difference are added to projections, and to understand the sensitivity of projections to specific conditions, agent-based microsimulations are a better option. CCMs can mask hidden assumptions that are surfaced by the construction of microsimulatio…