Targeted MRM-analysis of plasma proteins in frozen whole blood samples from patients with COVID-19: a retrospective study.

Objectives: The COVID-19 pandemic has exposed a number of key challenges that need to be urgently addressed. Mass spectrometric studies of blood plasma proteomics provide a deep understanding of the relationship between the severe course of infection and activation of specific pathophysiological pathways. Analysis of plasma proteins in whole blood may also be relevant for the pandemic as it requires minimal sample preparation.

An influence of electronic structure theory method, thermodynamic and implicit solvation corrections on the organic carbonates conformational and binding energies.

An impact of an electronic structure or force field method, gas-phase thermodynamic correction, and continuum solvation model on organic carbonate clusters (S) conformational and binding energies is explored. None of the tested force field (GFN-FF, GAFF, MMFF94) and standard semiempirical methods (PM3, AM1, RM1, PM6, PM6-D3, PM6-D3H4, PM7) can reproduce reference RI-SCS-MP2 conformational energies. Tight-binding GFNn-xTB methods provide more realistic conformational energies which are accurate enough to discard the least stable conformers.

[Application of artificial intelligence in glaucoma. Part 2. Neural networks and machine learning in the monitoring and treatment of glaucoma].

The second part of the literature review on the application of artificial intelligence (AI) methods for screening, diagnosing, monitoring, and treating glaucoma provides information on how AI methods enhance the effectiveness of glaucoma monitoring and treatment, presents technologies that use machine learning, including neural networks, to predict disease progression and determine the need for anti-glaucoma surgery. The article also discusses the methods of personalized treatment based on projection machine learning methods and outlines the problems and prospects of using AI in solving tasks related to screening, diagnosing, and treating glaucoma.

Ultrafast Proteomics.

Current stage of proteomic research in the field of biology, medicine, development of new drugs, population screening, or personalized approaches to therapy dictates the need to analyze large sets of samples within the reasonable experimental time. Until recently, mass spectrometry measurements in proteomics were characterized as unique in identifying and quantifying cellular protein composition, but low throughput, requiring many hours to analyze a single sample. This was in conflict with the dynamics of changes in biological systems at the whole cellular proteome level upon the influence of external and internal factors.

Proton conductivity of fluorite based rare earth titanates (LnTi)O (Ln = Yb, Er, Ho, 0.667 ≤ ≤ 0.765).

Solid solutions of rare earth titanates with high contents of rare earth oxides of up to 50-62% have been synthesized by the co-precipitation method and their structure, microstructure and conductivity in dry and wet air have been studied. Proton conductors have been found for the first time in solid solutions of rare earth titanates with a high content of LnO (>50%) with a nominal formula composition of (LnTi)O (Ln = Yb, Er, Ho, 0.667 ≤ ≤ 0.

Photodynamic therapy with Photoditazine increases microviscosity of cancer cells membrane in cellulo and in vivo.

Photodynamic therapy (PDT) is a minimally invasive method for cancer treatment, one of the effects of which is the oxidation of membrane lipids. However, changes in biophysical properties of lipid membranes during PDT have been poorly explored. In this work, we investigated the effects of PDT on membrane microviscosity in cancer cells in the culture and tumor xenografts.

Understanding the Electric Double Layer at the Electrode-Electrolyte Interface: Part I - No Ion Specific Adsorption.

In this work, we present a mean-field model that takes into account the key components of electrical double layer theory at the interface between an electrode and an electrolyte solution. The model considers short-range specific interactions between different species, including electrode-ion repulsion, the hydration of ions, dielectric saturation of solvent (water), and excluded volume (steric) interactions between species. By solving a modified Poisson-Boltzmann equation, which is derived from the grand thermodynamic potential of an inhomogeneous electrolyte solution, and using the appropriate results of quantum chemistry calculations on the hydration of ions, we can accurately approximate the differential capacitance profiles of aqueous electrolyte solutions at the boundary with a silver electrode.

Early and Late Effects of Low-Dose X-ray Exposure in Human Fibroblasts: DNA Repair Foci, Proliferation, Autophagy, and Senescence.

The effects of low-dose radiation exposure remain a controversial topic in radiation biology. This study compares early (0.5, 4, 24, 48, and 72 h) and late (5, 10, and 15 cell passages) post-irradiation changes in γH2AX, 53BP1, pATM, and p-p53 (Ser-15) foci, proliferation, autophagy, and senescence in primary fibroblasts exposed to 100 and 2000 mGy X-ray radiation.

[Application of artificial intelligence in glaucoma. Part 1. Neural networks and deep learning in glaucoma screening and diagnosis].

This article reviews literature on the use of artificial intelligence (AI) for screening, diagnosis, monitoring and treatment of glaucoma. The first part of the review provides information how AI methods improve the effectiveness of glaucoma screening, presents the technologies using deep learning, including neural networks, for the analysis of big data obtained by methods of ocular imaging (fundus imaging, optical coherence tomography of the anterior and posterior eye segments, digital gonioscopy, ultrasound biomicroscopy, etc.), including a multimodal approach.

An Approach to a Silver Conductive Ink for Inkjet Printer Technology.

Silver-based metal-organic decomposition inks composed of silver salts, complexing agents and volatile solvents are now the subject of much research due to the simplicity and variability of their preparation, their high stability and their relatively low sintering temperature. The use of this type of ink in inkjet printing allows for improved cost-effective and environmentally friendly technology for the production of electrical devices, including flexible electronics. An approach to producing a silver salt-based reactive ink for jet printing has been developed.

The Effect of Electric Aging on Vinylidene Fluoride Copolymers for Ferroelectric Memory.

Copolymers based on vinylidene fluoride are potential materials for ferroelectric memory elements. The trend in studies showing that a decrease in the degree of crystallinity can lead to an unexpected increase in the electric breakdown field is noted. An analysis of the literature data reveals that in fluorine-containing ferroelectric polymers, when using a bipolar triangular field, the hysteresis loop has an unclosed shape, with each subsequent loop being accompanied by a decrease in the dielectric response.

The Perfluoro-o-phenylene-mercury Trimer [Hg(o-CF)] - a Textbook Example of Phase-Dependent Structural Differences.

The geometric and electronic structure of [Hg(o-CF)] (1) in the gas phase, i. e. free of intermolecular interactions, was determined by a synchronous gas-phase electron diffraction/mass spectrometry experiment (GED/MS), complemented by quantum chemical calculations.

Stain-free enucleation of mouse and human oocytes with a 1033 nm femtosecond laser.

Significance: Preparation of a recipient cytoplast by oocyte enucleation is an essential task for animal cloning and assisted reproductive technologies in humans. The femtosecond laser is a precise and low-invasive tool for oocyte enucleation, and it should be an appropriate alternative to traditional enucleation by a microneedle aspiration. However, until recently, the laser enucleation was performed only with applying a fluorescent dye.

Raman Vibrational Signatures of Excited States of Echinenone in the Orange Carotenoid Protein (OCP) and Implications for its Photoactivation Mechanism.

In this study, the vibrational characteristics of optically excited echinenone in various solvents and the Orange Carotenoid Protein (OCP) in red and orange states are systematically investigated through steady-state and time-resolved spectroscopy techniques. Time-resolved experiments, employing both Transient Absorption (TA) and Femtosecond Stimulated Raman Spectroscopy (FSRS), reveal different states in the OCP photoactivation process. The time-resolved studies indicate vibrational signatures of exited states positioned above the S state during the initial 140 fs of carotenoid evolution in OCP, an absence of a vibrational signature for the relaxed S state of echinenone in OCP, and more robust signatures of a highly excited ground state (GS) in OCP.

Lipidome atlas of the adult human brain.

Lipids are the most abundant but poorly explored components of the human brain. Here, we present a lipidome map of the human brain comprising 75 regions, including 52 neocortical ones. The lipidome composition varies greatly among the brain regions, affecting 93% of the 419 analyzed lipids.

Electrospun Polylactide-Poly(ε-Caprolactone) Fibers: Structure Characterization and Segmental Dynamic Response.

Electrospun ultrathin fibers based on binary compositions of polylactide (PLA) and poly(ε-caprolactone) (PCL) with the various content from the polymer ratio from 0/100 to 100/0 have been explored. Combining thermal (DSC) and spectropy (ESR) techniques, the effect of biopolymer content on the characteristics of the crystal structure of PLA and PCL and the rotative diffusion of the stable TEMPO radical in the intercrystallite areas of PLA/PCL compositions was shown. It was revealed that after PLA and PCL blending, significant changes in the degree of crystallinity of PLA, PCL segment mobility, sorption of the Tempo probe, as well as its activation energy of rotation in the intercrystalline areas of PLA/PCL fibers, were evaluated.

Ni, Cu, Zn, Pd, Ag and Cd Tetraphenylporphyrin Ab Initio Thermochemistry: Enthalpy of Formation of ZnTPP Revisited.

Groups 10-12 metalloporphyrins have been recognized for their numerous properties essential for the development of new sensing materials. In this work, accurate gas-phase enthalpies of formation, Δ(g,298.15), are predicted for the series of Ni, Cu, Zn, Pd, Ag, and Cd tetraphenylporphyrins (MTPPs) on the basis of the reaction-based Feller-Peterson-Dixon approach and high-level ab initio DLPNO-CCSD(T) calculations.

On the utility of ultrafast MS1-only proteomics in drug target discovery studies based on thermal proteome profiling method.

Advances in high-throughput high-resolution mass spectrometry and the development of thermal proteome profiling approach (TPP) have made it possible to accelerate a drug target search. Since its introduction in 2014, TPP quickly became a method of choice in chemical proteomics for identifying drug-to-protein interactions on a proteome-wide scale and mapping the pathways of these interactions, thus further elucidating the unknown mechanisms of action of a drug under study. However, the current TPP implementations based on tandem mass spectrometry (MS/MS), associated with employing lengthy peptide separation protocols and expensive labeling techniques for sample multiplexing, limit the scaling of this approach for the ever growing variety of drug-to-proteomes.

Axial Coordinated Manganese(III) Porphyrin/Tetraazaporphyrin - 4-(10-phenylanthracen-9-yl)Pyridine Dyads: Self-Assembly, Structure and Spectral Properties in Ground and Excited States.

Self-assembly of new donor-acceptor systems based on (5,10,15,20-tetraphenylporphinato)manganese(III)/(5,10,15,20-tetra-4-tert-butylphenylporphinato)manganese(III)/(octakis(4-tert-butylphenyl)tetraazaporphinato)manganese(III) acetate ((AcO)MnTPP/(AcO)MnTBPP/(AcO)MnTAP) and 4-(10-phenylanthracen-9-yl)pyridine (PyAn) was studied using fluorescence spectroscopy and mass spectrometry. It was found that the coordination complexes of 1 : 1 composition (dyads) are formed in toluene. The spectral properties, the chemical structures and redox behavior of the dyads were described using H NMR, IR, ESR spectroscopy and cyclic voltammetry, respectively.

Evaluation and Modeling of Polylactide Photodegradation under Ultraviolet Irradiation: Bio-Based Polyester Photolysis Mechanism.

In our study, we investigated the accelerated aging process of PLA under 253.7 nm UV-C irradiation with the use of the GPC, NMR, FTIR, and DSC methods and formal kinetic analysis. The results of GPC and DSC indicated a significant degree of destructive changes in the PLA macromolecules, while spectroscopic methods NMR and FTIR showed maintenance of the PLA main structural elements even after a long time of UV exposure.

Femtosecond optical studies of the primary charge separation reactions in far-red photosystem II from Synechococcus sp. PCC 7335.

Primary processes of light energy conversion by Photosystem II (PSII) were studied using femtosecond broadband pump-probe absorption difference spectroscopy. Transient absorption changes of core complexes isolated from the cyanobacterium Synechococcus sp. PCC 7335 grown under far-red light (FRL-PSII) were compared with the canonical Chl a containing spinach PSII core complexes upon excitation into the red edge of the Q band.

Pallidal multifractal complexity is a new potential physiomarker of dystonia.

Objective: Low-frequency 4-12 Hz pallidal oscillations are being considered as potential physiomarkers for dystonia. We suggest investigating the multifractal properties of pallidal activity as an additional marker.

Methods: We employed local field potentials (LFP) recordings from 23 patients with dystonia who were undergoing deep brain stimulation (DBS) surgery to explore the connection between disease severity and the multifractal characteristics of pallidal activity.

Highly energetic -cyano-substituted CL-20 analogues: challenging the stability limits of polynitro hexaazaisowurtzitanes.

To design high-energy-density materials of a new level, it is necessary to develop methods for the functionalization of energetic scaffolds, which will make it possible to tune their physicochemical and energetic properties. For this reason, we have elaborated an approach for synthesizing a new series of energetic cage compounds with advanced properties by introducing the -cyano group into the polynitro hexaazaisowurtzitane framework. The structures of the obtained substances were fully characterized with a combination of methods, including multinuclear (H, C{H}, N, and N{H}) NMR and IR spectroscopy, high-resolution mass spectrometry, X-ray diffraction analysis, electron microscopy and quantum chemical calculations.

The Influence of Residual Stresses on the Curve Shape-Describing Interface Behavior in "Polymer-Fiber" Systems.

The pull-out method was used to study the adhesive strength τ of "fiber-thermoset" systems with wide variations in area. Studied binders were based on resins that had different chemical natures (epoxy, epoxy phenol, orthophthalic, polyphenylsiloxane, and phenol-formaldehyde). Shear adhesive strength was determined for systems with two fiber types (glass and steel fibers).