ARTICLE | doi:10.20944/preprints202211.0283.v1
Subject: Chemistry And Materials Science, Theoretical Chemistry Keywords: dioxins; lipid membranes; molecular dynamics; QM/MM; EDA
Online: 15 November 2022 (09:50:18 CET)
The permeation of dioxin-like pollutants, namely, chlorinated dibenzodioxins and dibenzofurans, through lipid membranes has been simulated using classic molecular dynamics (CMD) combined with the umbrella sampling approach. The most toxic forms of chlorinated dibenzodioxin and dibenzofuran, 2,3,7,8-tetrachloro-p-dibenzodioxin (TCDD) and 2,3,7,8-tetrachlorodibenzofuran (TCDF), and a dioleyl-phosphatidylcholine (DOPC) lipid membrane of 50 Å wide have been chosen for our study. The free energy profile shows the penetration process is largely favoured thermodynamically (DG≈-12 kcal/mol), with a progressively decrease of the free energy until reaching the energy minima at distances of 8Å and 9.5Å from the centre of the membrane for, respectively, TCDD and TCDF. At the centre of the membrane, both molecules display subtle local maxima with free energy differences of 0.5 and 1 kcal/mol with respect to the energy minima for TCDD and TCDF, respectively. Furthermore, the intermolecular interactions between the molecules and the lipid membrane have been characterized at the minima and the local maxima using hybrid quantum mechanics/molecular mechanics energy decomposition analysis (QM/MM-EDA). Total interaction energies of -17.5 and -16.5 kcal/mol have been found at the energy minima for TCDD and TCDF, respectively. In both cases, the dispersion forces govern the molecule-membrane interactions, no significant changes have been found at the local maxima, in agreement with the classical free energy profile. The small differences found in the results obtained for TCDD and TCDF point out the adsorption and diffusion processes through the cell membrane are not related to the different toxicity shown by these pollutants.
ARTICLE | doi:10.20944/preprints202011.0737.v1
Subject: Social Sciences, Psychology Keywords: sensorhub; reading in children; developmental differences; background colours; overlay colours; eeg; ecg; eda; eyetracking
Online: 2 December 2020 (15:34:36 CET)
The study investigated the influence of white vs 12 background and overlay colours on the reading process in school age children. Previous research reported that colours could affect reading skills as an important factor of the emotional and physiological state of the body. The aim of the study was to assess developmental differences between second and third grade students of elementary school and to evaluate differences in electroencephalography (EEG), ocular, electrodermal activities (EDA) and heart rate variability (HRV). Our findings showed a decreasing trend with age regarding EEG power bands (Alpha, Beta, Delta, Theta) and lower scores of reading duration and eye-tracking measures in younger children compared to older children. As shown in the results, HRV parameters showed higher scores in 12 background and overlay colours among second than third grade students which is linearly correlated to the level of stress and readable from EDA measures as well. The existing study showed the calming effect on second graders in turquoise and blue background colours. Considering other colours separately for each parameter, we assumed that there are no systematic differences in Reading duration, EEG power band, Eye-tracking and EDA measures.
ARTICLE | doi:10.20944/preprints202012.0674.v1
Subject: Computer Science And Mathematics, Algebra And Number Theory Keywords: Stress; Wearable; Sensor; Physiological Signals; Galvanic Skin Response; GSR; Electrodermal activity; EDA; Valence and Arousal; Correlation
Online: 26 December 2020 (11:07:37 CET)
The Galvanic Skin Response (GSR, also widely known as electrodermal activity EDA) is one of the signals related to this emotional reaction. Given the sparsity of studies related to and the variety of devices, we experimented at the Human Health Activity Laboratory with 17 healthy subjects. The goal is to know the variability of detection changes in the electrodermal activity among a test group with heterogeneous respondents in response to valence and arousal stimuli, correlating GSR biosignals measured from different body sites. We experiment with the right and left wrist, left fingers, the right foot's inner side using Shimmer3GSR, and Empatica E4 sensors. Results indicate as the most promising homogeneous GSR measure place the left fingers and right foot. Results suggest that due to a significantly strong correlation among the inner side of the right foot and left fingers and moderate correlations with the right and left wrist, the foot is a good place to measure EDA. This paper also contributes knowledge about some wearable sensor technologies available in the market. Shimmer3GSR sensor may be better reliable to homogenous detecting electrodermal activity changes, as these have fewer anomalies among the respondents. However, we found some anomalies in signals from the Empatica E4 sensor, which we discuss in this work.
ARTICLE | doi:10.20944/preprints202103.0442.v1
Subject: Social Sciences, Psychology Keywords: dyslexia; reading; children; background colour; overlay colour; text colour; sensors; physiological parameters; EEG; ECG; EDA; eye tracking
Online: 17 March 2021 (14:31:47 CET)
Reading is one of the essential processes during the maturation of an individual. It is estimated that 5-10% of school-age children are affected by dyslexia, the reading disorder characterised by difficulties in the accuracy or fluency of word recognition. There are many studies which have reported that colour overlays and background could improve the reading process, especially in children with reading disorders. As dyslexia has neurobiological origins, the aim of the present research was to understand the relationship between physiological parameters and colour modifications in the text and background during reading in children with and without dyslexia. We have measured differences in electroencephalography (EEG), heart rate variability (HRV), electrodermal activities (EDA), and eye movement of the 36 school-age children (18 with dyslexia and 18 of control group) during the reading performance in 13 combinations of background and overlay colours during the reading task. Our findings showed that the dyslexic children have longer reading duration, fixation count, fixation duration average, fixation duration total, and longer saccade count, saccade duration total, and saccade duration average while reading on white and coloured background/overlay. It was found that the turquoise, turquoise O, and yellow colours are beneficial for dyslexic readers, as they achieved the shortest time duration during the reading tasks when these colours were used. Also, dyslexic children have higher values of beta and the whole range of EEG while reading in particular colour (purple), as well as increasing theta range while reading on the purple overlay colour. We have observed no significant differences between HRV parameters on white colour, except for single colours (purple, turquoise overlay and yellow overlay) where the control group showed higher values for Mean HR, while dyslexic children scored higher with Mean RR. Regarding EDA measure we have found systematically lower values in children with dyslexia in comparison to the control group. Based on present results we can conclude that both colours (warm and cold background/overlays) are beneficial for both groups of readers and all sensor modalities could be used to better understand the neurophysiological origins in dyslexic children.
ARTICLE | doi:10.20944/preprints201808.0166.v1
Subject: Chemistry And Materials Science, Physical Chemistry Keywords: Ferrocenium conformers, electron structure of organometallic complexes, excess orbital energy spectrum (EOES), α- and β-electrons of Fc+, energy decomposition analysis (EDA).
Online: 8 August 2018 (11:16:59 CEST)
Ferrocenium (Fc+) inherits a number of molecular/electronic properties from the neutral counterparts’ ferrocene (Fc) including the high symmetry. Both Fc+ and Fc prefer the eclipsed structure (D5h) over the staggered structure (D5d) by an energy of 0.36 kcal·mol-1. The present study using the recently developed excess orbital energy spectrum (EOES) shows that the open shell Fc+ cation exhibits similar conformer dependent configurational changes to the neutral Fc conformer pair. A further energy decomposition analysis (EDA) discloses that the reasons for the preferred structures are different between Fc+ and Fc. The dominant differentiating energy between the Fc+ conformers is the electrostatic energy (EEstat), whereas in neutral Fc, it is the quantum mechanical Pauli repulsive energy (EPauli). Within the D5h conformer of Fc+, the EOES reveals that the -electrons of Fc+ experience more substantial conformer dependent energy changes than the -electrons (assumed the hole is in a β orbital).