On peptide bond formation from protonated glycine dimers in the gas phase: computational insight into the role of protonation.

Peptide bond formation from the pure protonated glycine dimer, H(Gly), and from the mixed protonated glycine-diglycine dimer, HGly(Gly), was recently found experimentally to occur in gas-phase experiments in the absence of any catalyst and especially under anhydrous conditions [, 2023, , 775]. In this contribution we further examine the conditions of such unimolecular reactions by means of density-functional theory calculations at the DFT/M06 2X/6-311G++(2df,p) level, focusing in particular on the role played by the protonation site. Two pathways, stepwise and concerted, are identified for the pure protonated dimer, and six pathways are examined for the mixed dimer.

Reasons for cigarette and tobacco product use, dual use, and poly use among university students.

Introduction: Tobacco use remains a significant public health issue worldwide, causing over 7 million deaths annually. Polytobacco use has become a common phenomenon. This study aims to analyze reasons for cigarette and tobacco product use, dual use and poly use among university students by sex, in China and Cyprus, selected owing to their still high consumption rates.

FLIP: a novel method for patient-specific dose quantification in circulating blood in large vessels during proton or photon external beam radiotherapy treatments.

To provide a novel and personalized method (and Irradiation Personalized) using patient-specific circulating blood flows and individualized time-dependent irradiation distributions, to quantify the dose delivered to blood in large vessels during proton or photon external beam radiotherapy.Patient-specific data were obtained from ten cancer patients undergoing radiotherapy, including the blood velocity field in large vessels and the temporal irradiation scheme using photons or protons. The large vessels and the corresponding blood flow velocities are obtained from phase-contrast MRI sequences.

Kappa-opioid receptor blockade in the inferior colliculus of prey threatened by pit vipers decreases anxiety and panic-like behaviour.

The dorsal midbrain comprises dorsal columns of the periaqueductal grey matter and corpora quadrigemina. These structures are rich in beta-endorphinergic and leu-enkephalinergic neurons and receive GABAergic inputs from substantia nigra pars reticulata. Although the inferior colliculus (IC) is mainly involved in the acoustic pathways, the electrical and chemical stimulation of central and pericentral nuclei of the IC elicits a vigorous defensive behaviour.

Concurrent processes in the time-resolved solvation and Coulomb ejection of sodium ions in helium nanodroplets.

Recent pump-probe experiments [Albrechtsen et al., Nature 623, 319 (2023)] have explored the gradual solvation of sodium cations in contact with helium nanodroplets, using a fully solvated xenon atom as a probe exerting a repulsive interaction after its own ionization. In this communication, we computationally examine by means of atomistic ring-polymer molecular dynamics the mechanisms of successive ionizations, shell formation, and Coulomb ejection that all take place within tens of picoseconds and show that their interplay subtly depends on the time delay between the two ionizations but also on the droplet size.

What are the reasons for injected methadone use? A qualitative study of people who use drugs parenterally in Barcelona.

Oral methadone maintenance is a widely adopted and effective treatment for heroin and other opioid dependencies. However, injectable methadone usage may pose greater risks than heroin itself. Despite decades of oral methadone treatment in Spain, there is limited understanding of the motivations for parenteral consumption.

Myocardial viability assessment during Impella support with 18-fluorodesoxyglucose PET imaging.

Formal assessment of myocardial viability (MV) is challenging in acute myocardial infarction-related cardiogenic shock (AMI-CS) patients receiving Impella mechanical circulatory support, as the cardiac magnetic resonance gold standard technique is not feasible due to the metallic components of the device. 18-fluorodesoxyglucose metabolic myocardial positron emission tomography (FDG-PET) may represent a valid and feasible alternative to obtain semi-quantitative and objective evidence of MV during Impella support. We hereby report the first series of sequential AMI-CS patients who received FDG-PET scanning to assess MV during Impella support to demonstrate the safety and feasibility of this approach.

Small-Molecule:Polymer Composites for Transparent Films with Visible Emission.

The analysis of the shift in photoluminescence emission for a blend of polyvinylcarbazole and acrylonitrile derivative compounds is reported. The small-molecule compounds have different functional groups, phenyl, pyridine, or methyl phenyl, attached to an acrylonitrile group. According to the functional group, the blue emission for pure dye shifts to green or yellowish in the blend film.

Haptoglobin Administration for Intravascular Hemolysis: A Systematic Review.

Introduction: Exogenous haptoglobin administration may enhance plasma-free hemoglobin (pfHb) clearance during hemolysis and reduce its end-organ damage: we systematically reviewed and summarized available evidence on the use of haptoglobin as a treatment for hemolysis of any cause.

Methods: We included studies describing haptoglobin administration as treatment or prevention of hemolysis-related complications. Only studies with a control group reporting at least one of the outcomes of interest were included in the quantitative synthesis.

Effects of arbuscular mycorrhizal fungi in the rhizosphere of two olive () varieties Arbequina and Barnea under water deficit conditions.

One strategy to improve olive (Olea europaea ) tree drought tolerance is through the symbiosis of arbuscular mycorrhizal fungi (AMF), which helps alleviate water deficit through a combination of morphophysiological effects. Cuttings of olive varieties Arbequina (A) and Barnea (B) were grown with (+AMF) or without (-AMF) inoculum in the olive grove rhizosphere soil. One year after establishment, pots were exposed to four different water regimes: (1) control (100% of crop evapotranspiration); (2) short-period drought (20days); (3) long-period drought (25days); and (4) rewatering (R).

Clinical practice in European centres treating paediatric posterior fossa tumours with pencil beam scanning proton therapy.

Background And Purpose: As no guidelines for pencil beam scanning (PBS) proton therapy (PT) of paediatric posterior fossa (PF) tumours exist to date, this study investigated planning techniques across European PT centres, with special considerations for brainstem and spinal cord sparing.

Materials And Methods: A survey and a treatment planning comparison were initiated across nineteen European PBS-PT centres treating paediatric patients. The survey assessed all aspects of the treatment chain, including but not limited to delineations, dose constraints and treatment planning.

A Community Data Sharing Resource: The LDbase Data Repository.

The purpose of this invited paper is to show the learning disabilities field what LDbase is, why it's important for the field, what it offers the field, and examples of how you can leverage LDbase in your own work.

Long-term quality of life, psychological distress, and caregiver burden in octogenarians with LVAD: A single-centre experience.

With the general population aging, both life expectancy and the number of left ventricular assist device (LVAD) implantations in elderly patients are growing. Nevertheless, their perceived long-term quality of life, including psychological aspects, coupled with the respective caregiver's burden, remain under-reported. In light of the rising number of octogenarians with LVAD who necessitate broader healthcare provider involvement, we assessed the long-term quality of life, as defined by both the 36-item short-form health (SF-36) survey and the EuroQol 5 dimensions, 5-level questionnaire (EQ-5D-5L)-including the visual analog scale-in octogenarian LVAD patients who had received treatment at our institution.

CAFs vs. TECs: when blood feuds fuel cancer progression, dissemination and therapeutic resistance.

Neoplastic progression involves complex interactions between cancer cells and the surrounding stromal milieu, fostering microenvironments that crucially drive tumor progression and dissemination. Of these stromal constituents, cancer-associated fibroblasts (CAFs) emerge as predominant inhabitants within the tumor microenvironment (TME), actively shaping multiple facets of tumorigenesis, including cancer cell proliferation, invasiveness, and immune evasion. Notably, CAFs also orchestrate the production of pro-angiogenic factors, fueling neovascularization to sustain the metabolic demands of proliferating cancer cells.

Water molecule elimination from the protonated methanol dimer ion-An example of a size-selective intracluster reaction.

The abundance of extraterrestrial methanol makes the reaction between methanol molecules in a molecular cluster a possible key step in the search for mechanisms for the formation of more complex molecules under the conditions of the interstellar medium as well as circumstellar and planetary atmospheres. The reaction leading to the formation of the dimethyl ether ion from a methanol molecule interacting with a protonated methanol ion via the elimination of a water molecule is a basic mechanism for the formation of complex organic molecules. Here, we experimentally examine such reactions in the gas phase, analyzing the production and reactivity of protonated cluster ions formed by the ionization of a supersonic jet of methanol.

Cat Scratch Endocarditis.

We reported a case of blood culture-negative infective endocarditis on a native valve, where the clinical presentation was exclusively related to extensive cerebral ischemia secondary to multiple systemic septic cardioembolic events. The cause was ascribed to subacute infection, presumably transmitted by cat scratch, documented by positive serologic findings.

Coherent state switching using vibrational polaritons in an asymmetric double-well potential.

The quantum dynamics of vibrational polaritonic states arising from the interaction of a bistable molecule with the quantized mode of a Fabry-Perot microcavity is investigated using a generic asymmetric double-well potential as a simplified one-dimensional model of a reactive molecule. After discussing the role of the light-matter coupling strength in the emergence of avoided crossings between polaritonic states, we investigate the possibility of using these crossings to trigger a dynamical switching of these states from one potential well to the other. Two schemes are proposed to achieve this coherent state switching, either by preparing the molecule in an appropriate vibrational excited state before inserting it into the cavity, or by applying a short laser pulse inside the cavity to obtain a coherent superposition of polaritonic states.

Vibrational Circular Dichroism Spectroscopy with a Classical Polarizable Force Field: Alanine in the Gas and Condensed Phases.

Polarizable force fields are an essential component for the chemically accurate modeling of complex molecular systems with a significant degree of fluxionality, beyond harmonic or perturbative approximations. In this contribution we examine the performance of such an approach for the vibrational spectroscopy of the alanine amino acid, in the gas and condensed phases, from the Fourier transform of appropriate time correlation functions generated along molecular dynamics (MD) trajectories. While the infrared (IR) spectrum only requires the electric dipole moment, the vibrational circular dichroism (VCD) spectrum further requires knowledge of the magnetic dipole moment, for which we provide relevant expressions to be used with polarizable force fields.

Integrating Comprehensive Rehabilitation Care to Multimorbidity Approach: A Challenge for the Chilean Public Health System.

The multimorbidity approach involves promotional and preventive strategies. The demand for rehabilitation services has grown exponentially in recent years, leading to the urgency of rethinking care delivery. In Chile, there are laws, programs, and guidelines that, from their theoretical basis, include a person-centered care focus.