Iskanje po katalogu digitalne knjižnice

Opis: In this study, a novel quantum mechanics-based protocol for the evaluation of carcinogenscavenging activity (QM-CSA) is developed. The QM-CSA protocol represents a universal and quantitative approach to evaluate and compare the activation-free energies for alkylation reactions between individual polyphenolic compounds and chemical carcinogens of the epoxy type at physiological conditions by applying two scales: the absolute scale allowing for the comparison with guanine and the relative scale allowing the comparison with glutathione as a reference compound. The devised quantum mechanical methodology was validated by comparing the activation-free energies calculated with 14 DFT functionals in conjunction with two implicit solvation models (SMD and CPCM) and the experimental activation-free energies for reactions between nine investigated chemical carcinogens and guanine. According to the obtained results, the best agreement with experimental data was achieved by applying DFT functionals M11-L and MN12-L in conjunction with the flexible 6-311++G(d,p) basis set and implicit solvation model SMD, and the obtained uncertainties were proven to be similar to the experimental ones. To demonstrate the applicability of the QM-CSA protocol, functionals M11-L, and MN12-L in conjunction with the SMD implicit solvation model were applied to calculate activation-free energies for the reactions of nine investigated chemical carcinogens of the epoxy type with three catechins, namely EGCG, EGC, and (+)-catechin. The order of CSA in this series of catechins in comparison to guanine and glutathione was determined as (+)-catechin > EGC > EGCG. The obtained results, for the first time, demonstrated the evaluation and comparison of CSA in a series of selected catechins with respect to glutathione and guanine. Moreover, the presented results provide valuable insights into the reaction mechanisms and configurations of the corresponding transition states. The novel QM-CSA protocol is also expected to expand the kinetic data for alkylation reactions between various polyphenolic compounds and chemical carcinogens of the epoxy type, which is currently lacking in the scientific literature
Ključne besede: activation-free energies, chemical carcinogens, polyphenols, guanine, glutathione, quantum mechanical calculations, M11-L and MN12-L DFT functionals
Objavljeno v DKUM: 04.09.2024; Ogledov: 39; Prenosov: 5
Celotno besedilo (10,13 MB)

Opis: Recent advances in experimental studies of nanoparticle-driven stabilization of chiral liquid-crystalline phases are highlighted. The stabilization is achieved via the nanoparticles’ assembly in the defect lattices of the soft liquid-crystalline hosts. This is of significant importance for understanding the interactions of nanoparticles with topological defects and for envisioned technological applications. We demonstrate that blue phases are stabilized and twist-grain boundary phases are induced by dispersing surface-functionalized CdSSe quantum dots, spherical Au nanoparticles, as well as MoS2 nanoplatelets and reduced-graphene oxide nanosheets in chiral liquid crystals. Phase diagrams are shown based on calorimetric and optical measurements. Our findings related to the role of the nanoparticle core composition, size, shape, and surface coating on the stabilization effect are presented, followed by an overview of and comparison with other related studies in the literature. Moreover, the key points of the underlying mechanisms are summarized and prospects in the field are briefly discussed.
Ključne besede: liquid crystals, nanoparticles, quantum dots, reduced-graphene oxide, calorimetry, microscopy, blue phases, twist-grain boundary phases, disclination lines, screw dislocations
Objavljeno v DKUM: 09.08.2024; Ogledov: 97; Prenosov: 9
Celotno besedilo (8,25 MB)
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Opis: Optically pumped magnetometers (OPMs) have recently become so sensitive that they are suitable for use in magnetoencephalography (MEG). These sensors solve operational problems of the current standard MEG, where superconducting quantum interference device (SQUID) gradiometers and magnetometers are being used. The main advantage of OPMs is that they do not require cryogenics for cooling. Therefore, they can be placed closer to the scalp and are much easier to use. Here, we measured auditory evoked fields (AEFs) with both SQUID- and OPM-based MEG systems for a group of subjects to better understand the usage of a limited sensor count OPM-MEG. We present a theoretical framework that transforms the within subject data and equivalent simulation data from one MEG system to the other. This approach works on the principle of solving the inverse problem with one system, and then using the forward model to calculate the magnetic fields expected for the other system. For the source reconstruction, we used a minimum norm estimate (MNE) of the current distribution. Two different volume conductor models were compared: the homogeneous conducting sphere and the three-shell model of the head. The transformation results are characterized by a relative error and cross-correlation between the measured and the estimated magnetic field maps of the AEFs. The results for both models are encouraging. Since some commercial OPMs measure multiple components of the magnetic field simultaneously, we additionally analyzed the effect of tangential field components. Overall, our dual-axis OPM-MEG with 15 sensors yields similar information to a 62-channel SQUID-MEG with its field of view restricted to the right hemisphere.
Ključne besede: optically pumped magnetometer, magnetoencephalography, superconducting quantum interference device, magnetic field map
Objavljeno v DKUM: 26.06.2024; Ogledov: 153; Prenosov: 16
Celotno besedilo (3,40 MB)
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Opis: In the largest, currently known, class of one quadrillion globally consistent F-theory Standard Models with gauge coupling unification and no chiral exotics, the vectorlike spectra are counted by cohomologies of root bundles. In this work, we apply a previously proposed method to identify toric base threefolds, which are promising to establish F-theory Standard Models with exactly three quark doublets and no vectorlike exotics in this representation. The base spaces in question are obtained from triangulations of 708 polytopes. By studying root bundles on the quark-doublet curve Cð3;2Þ1=6 and employing well-known results about desingularizations of toric K3 surfaces, we derive a triangulation independent lower bound Nˇ ð3Þ P for the number Nð3Þ P of root bundles on Cð3;2Þ1=6 with exactly three sections. The ratio Nˇ ð3Þ P =NP, where NP is the total number of roots on Cð3;2Þ1=6 , is largest for base spaces associated with triangulations of the eighth three-dimensional polytope Δ∘ 8 in the Kreuzer-Skarke list. For each of these Oð1015Þ threefolds, we expect that many root bundles on Cð3;2Þ1=6 are induced from F-theory gauge potentials and that at least every 3000th root on Cð3;2Þ1=6 has exactly three global sections and thus no exotic vectorlike quark-doublet modes.
Ključne besede: astrophysics, compactification, string theory models, geometry, higher-dimensional field theories, mathematical physics, quantum fields in curved spacetime, string phenomenology, supersymmetric models, topology
Objavljeno v DKUM: 16.10.2023; Ogledov: 317; Prenosov: 29
Celotno besedilo (444,13 KB)
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Opis: In this paper, the fluctuation properties of the number of energy levels (mode fluctuation) are studied in the mixed-type lemon billiards at high lying energies. The boundary of the lemon billiards is defined by the intersection of two circles of equal unit radius with the distance 2B between the centers, as introduced by Heller and Tomsovic. In this paper, the case of two billiards, defined by B = 0.1953, 0.083, is studied. It is shown that the fluctuation of the number of energy levels follows the Gaussian distribution quite accurately, even though the relative fraction of the chaotic part of the phase space is only 0.28 and 0.16, respectively. The theoretical description of spectral fluctuations in the Berry-Robnik picture is discussed. Also, the (golden mean) integrable rectangular billiard is studied and an almost Gaussian distribution is obtained, in contrast to theory expectations. However, the variance as a function of energy, E, behaves as - E, in agreement with the theoretical prediction by Steiner.
Ključne besede: nonlinear dynamics, quantum chaos, mixed-type systems, energy level statistics, lemon billiards, billiards
Objavljeno v DKUM: 13.10.2023; Ogledov: 518; Prenosov: 24
Celotno besedilo (1,40 MB)
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