Search results for "molecular"

IDENTIFICATION OF BACTERIAL TAXA IN ARCHAEOLOGICAL WATERLOGGED WOOD

2014

Summary The microscopic and molecular techniques described in this study are aimed at understanding the degradation processes of the anatomical structure of submerged archaeological wood, correlating it to the degradation induced by bacteria. The SEM micrographs showed alterations of the wooden structure due to bacterial colonization, as well as the presence of pyrite framboids. The difficulty of extracting bacterial DNA from wooden fragments belonging to submerged finds is well-known, due to the presence of many inhibitors; this study describes some extraction and in vitro amplification protocols for wooden submerged finds. The results of the molecular investigations, based on the analysis…

Classical and reverse substituent effects in meta- and para-substituted nitrobenzene derivatives

2017

Electron-accepting properties of the nitro group were studied in a series of meta- and para-X-substituted nitrobenzene derivatives (X = NMe2, NH2, OH, OMe, CH3, H, F, Cl, CF3, CN, CHO, COMe, CONH2, COOH, COCl, NO2, NO). For this purpose Hammett-like approaches were applied based on quantum chemistry modeling; the B3LYP/6-311++ G(d,p) method was used. The substituent effect (SE) was characterized by the mutually interrelated descriptors: the charge of the substituent active region, cSAR(X), and substituent effect stabilization energy, SESE, as well as substituent constants, σ. Classical SE is realized by dependences of the structural parameters of the nitro group (ONO angle and NO bond lengt…

Cosolutes affect structure and dynamics of myoglobin-trehalose amorphous systems: a FTIR and MD study

2013

Titanocene Selenide Sulfides Revisited: Formation, Stabilities, and NMR Spectroscopic Properties

2019

[TiCp2S5] (phase A), [TiCp2Se5] (phase F), and five solid solutions of mixed titanocene selenide sulfides [TiCp2SexS5−x] (Cp = C5H5−) with the initial Se:S ranging from 1:4 to 4:1 (phases B–E) were prepared by reduction of elemental sulfur or selenium or their mixtures by lithium triethylhydridoborate in thf followed by the treatment with titanocene dichloride [TiCp2Cl2]. Their 77Se and 13C NMR spectra were recorded from the CS2 solution. The definite assignment of the 77Se NMR spectra was based on the PBE0/def2-TZVPP calculations of the 77Se chemical shifts and is supported by 13C NMR spectra of the samples. The following complexes in varying ratios were identified in the CS2 solutions of …

Sulfonamide moiety as "molecular chimera" in the design of new drugs.

2021

Background: The -SO2NH- group is of great significance in modern pharmaceutical use since, in sulfa-drugs, it is possible to introduce easily chemical modifications, and even small changes may lead to an improved version of an already existing drug. Objective: This paper aims to describe updated information in the sulfonamide field with a particular focus on new mechanisms of action, especially if discovered by employing computational approaches. Methods: Research articles that focused on the use of the sulfonamide moiety for the design, synthesis, and in vitro/in vivo tests of various diseases were collected from various search engines like PubMed, Science Direct, Google Scholar, and Scop…

The Preparation of Diaryl Sulfoxonium Triflates and Their Application in Palladium‐Catalyzed Cross‐Coupling Reactions

2022

Chemistry 17(19), e202200828 (2022). doi:10.1002/asia.202200828

Parasite avoidance behaviours in aquatic environments

2018

Parasites, including macroparasites, protists, fungi, bacteria and viruses, can impose a heavy burden upon host animals. However, hosts are not without defences. One aspect of host defence, behavioural avoidance, has been studied in the terrestrial realm for over 50 years, but was first reported from the aquatic environment approximately 20 years ago. Evidence has mounted on the importance of parasite avoidance behaviours and it is increasingly apparent that there are core similarities in the function and benefit of this defence mechanism between terrestrial and aquatic systems. However, there are also stark differences driven by the unique biotic and abiotic characteristics of terrestrial …

Surrogate Modelling for Oxygen Uptake Prediction Using LSTM Neural Network

2023

Oxygen uptake (V˙O2) is an important metric in any exercise test including walking and running. It can be measured using portable spirometers or metabolic analyzers. Those devices are, however, not suitable for constant use by consumers due to their costs, difficulty of operation and their intervening in the physical integrity of their users. Therefore, it is important to develop approaches for the indirect estimation of V˙O2-based measurements of motion parameters, heart rate data and application-specific measurements from consumer-grade sensors. Typically, these approaches are based on linear regression models or neural networks. This study investigates how motion data contribute to V˙O2 …

A Randomized Controlled Trial Protocol for Using an Accelerometer-Smartphone Application Intervention to Increase Physical Activity and Improve Healt…

2021

Physical activity is beneficial for improving health and reducing sick leave absences. This article describes a protocol for an intervention using an interactive accelerometer smartphone application, telephone counselling, and physical activity recordings to increase the physical activity of workers in the military and improve their health. Under the protocol, employees from six military brigades in Finland will be randomly assigned to intervention and control groups. The intervention group’s participants will use accelerometers to measure their daily physical activities and their quality of sleep for six months. They will receive feedback based on these measurements via a smartphone applic…

Load-dependent alpha suppression is related to working memory capacity for numbers

2022

Alpha suppression is proposed to reflect a surge in cortical excitability to enhance stimulus processing in working memory. The attenuated state of alpha might reflect the prioritisation of behaviourally relevant information, making it a proxy for working memory functioning. Despite the growing interest in utilising the advancement of brain-based measures to evaluate individuals’ cognitive processes, there was a lack of consistent evidence on the relationship between alpha suppression and working memory performance. To investigate whether interindividual differences in alpha suppression might be related to variability in working memory capacity, we recorded participants’ electroencephalogra…