Search results for "Spectroscopy"
showing 10 items of 10293 documents
Effects of Transcranial Direct Current Stimulation on Baseline and Slope of Prefrontal Cortex Hemodynamics During a Spatial Working Memory Task
2020
Background: Transcranial direct current stimulation (tDCS) has been shown to be an inexpensive, safe, and effective way of augmenting a variety of cognitive abilities. Relatively recent advances in neuroimaging technology have provided the ability to measure brain activity concurrently during active brain stimulation rather than after stimulation. The effects on brain activity elicited by tDCS during active tDCS reported by initial studies have been somewhat conflicted and seemingly dependent on whether a behavioral improvement was observed. Objective: The current study set out to address questions regarding behavioral change, within and between-participant designs as well as differentiatin…
Characterisation of component pigments in a mixture
2011
This work is part of Raman spectra database constitution of pigments and materials of Cultural Heritage interest for polychrome artworks characterization. The colours of paintings are often obtained mixing pigments of palette artist’s. The attribution of a work of art to an author and the individuation of fakes are related to the identification of used pigments and also to the detection of mixture constituents. The main research objective is the extension of PH3DRA laboratory database with information useful to detect not only each single pigment but also quantitative data regarding its relative ratio in the examined mixture. The availability of spectra as revealed represents the primary li…
The Role of Fc Receptors on the Effectiveness of Therapeutic Monoclonal Antibodies.
2021
Since the approval of the first monoclonal antibody (mAb) in 1986, a huge effort has been made to guarantee safety and efficacy of therapeutic mAbs. As of July 2021, 118 mAbs are approved for the European market for a broad range of clinical indications. In order to ensure clinical efficacy and safety aspects, (pre-)clinical experimental approaches evaluate the respective modes of action (MoA). In addition to antigen-specificity including binding affinity and -avidity, MoA comprise Fc-mediated effector functions such as antibody dependent cellular cytotoxicity (ADCC) and the closely related antibody dependent cellular phagocytosis (ADCP). For this reason, a variety of cell-based assays have…
Case-specific performance of MM-PBSA, MM-GBSA, and SIE in virtual screening.
2015
In drug discovery the reliable prediction of binding free energies is of crucial importance. Methods that combine molecular mechanics force fields with continuum solvent models have become popular because of their high accuracy and relatively good computational efficiency. In this research we studied the performance of molecular mechanics generalized Born surface area (MM-GBSA), molecular mechanics Poisson-Boltzmann surface area (MM-PBSA), and solvated interaction energy (SIE) both in their virtual screening efficiency and their ability to predict experimentally determined binding affinities for five different protein targets. The protein-ligand complexes were derived with two different app…
A magnetic look into the protecting layer of Au25 clusters
2016
The field of molecular metal clusters protected by organothiolates is experiencing a very rapid growth. So far, however, a clear understanding of the fine interactions between the cluster core and the capping monolayer has remained elusive, despite the importance of the latter in interfacing the former to the surrounding medium. Here, we describe a very sensitive methodology that enables comprehensive assessment of these interactions. Pulse electron nuclear double resonance (ENDOR) was employed to study the interaction of the unpaired electron with the protons of the alkanethiolate ligands in four structurally related paramagnetic Au25(SR)0 18 clusters (R ¼ ethyl, propyl, butyl, 2-methylpro…
Simple Rules for Complex Near-Glass-Transition Phenomena in Medium-Sized Schiff Bases
2022
Glass-forming ability is one of the most desired properties of organic compounds dedicated to optoelectronic applications. Therefore, finding general structure–property relationships and other rules governing vitrification and related near-glass-transition phenomena is a burning issue for numerous compound families, such as Schiff bases. Hence, we employ differential scanning calorimetry, broadband dielectric spectroscopy, X-ray diffraction and quantum density functional theory calculations to investigate near-glass-transition phenomena, as well as ambient- and high-pressure molecular dynamics for two structurally related Schiff bases belonging to the family of glycine imino esters. Firstly…
Complete 1H, 13C{1H}, and 31P NMR Spectral Parameters of Some Pyrophosphates
2017
The 1H, 13C{1H}, and 31P NMR spectral parameters of some pyrophosphates were determined in CDCl3. The most complicated 1H spectrum can be solved fully only as (A3MN)R6XX′R6′(MNA3)′, where R6 (= ―N(CH3)2) is coupled only to phosphorus (X). Second-order coupling between phosphorus was found and solved with iterative analysis. A signal shape of one of the carbon resonance cannot be explained only with couplings. Explanation for exceptional shape was searched from molecular modeling results. peerReviewed
Visualization of Moiré Magnons in Monolayer Ferromagnet
2023
| openaire: EC/H2020/788185/EU//E-DESIGN Two-dimensional magnetic materials provide an ideal platform to explore collective many-body excitations associated with spin fluctuations. In particular, it should be feasible to explore, manipulate, and ultimately design magnonic excitations in two-dimensional van der Waals magnets in a controllable way. Here we demonstrate the emergence of moiré magnon excitations, stemming from the interplay of spin-excitations in monolayer CrBr3 and the moiré pattern arising from the lattice mismatch with the underlying substrate. The existence of moiré magnons is further confirmed via inelastic quasiparticle interference, showing the appearance of a dispersion …
Neural Correlates of Age-Related Changes in Precise Grip Force Regulation: A Combined EEG-fNIRS Study
2020
Motor control is associated with suppression of oscillatory activity in alpha (8–12 Hz) and beta (12–30 Hz) ranges and elevation of oxygenated hemoglobin levels in motor-cortical areas. Aging leads to changes in oscillatory and hemodynamic brain activity and impairments in motor control. However, the relationship between age-related changes in motor control and brain activity is not yet fully understood. Therefore, this study aimed to investigate age-related and task-complexity-related changes in grip force control and the underlying oscillatory and hemodynamic activity. Sixteen younger [age (mean ± SD) = 25.4 ± 1.9, 20–30 years] and 16 older (age = 56.7 ± 4.7, 50–70 years) healthy men were…
Application of Molecular Topology for the Prediction of Reaction Yields and Anti-Inflammatory Activity of Heterocyclic Amidine Derivatives
2011
Topological-mathematical models based on multiple linear regression analyses have been built to predict the reaction yields and the anti-inflammatory activity of a set of heterocylic amidine derivatives, synthesized under environmental friendly conditions, using microwave irradiation. Two models with three variables each were selected. The models were validated by cross-validation and randomization tests. The final outcome demonstrates a good agreement between the predicted and experimental results, confirming the robustness of the method. These models also enabled the screening of virtual libraries for new amidine derivatives predicted to show higher values of reaction yields and anti-infl…