Potential Interactions Research Articles

Thermophysical properties of argon gas from improved two-body interaction potential

Thermophysical properties of argon gas from improved two-body interaction potential

The transcription factor Runx3 promotes diversity in effector cell precursors that pattern the memory CD8 T cell compartment

Abstract Central memory (TCM) CD8 T cells maintain the regenerative capacity of long-term adaptive immunity to intracellular pathogens, but recent studies indicate that TCM cells are heterogeneous. Previous analyses of the transcription factor Runx3 has shown it has pleiotropic effects on memory CD8 T cell development, including potential diversity among TCM cells: Runx3-deficient cells preferentially form Tcf7hi CD62Lhi TCM-like cells but accumulate inefficiently, whereas enforced Runx3 expression promotes increased numbers of CD62Lhi TCM – like cells and more efficiently form memory precursors upon secondary infection. Using single cell RNA sequencing during acute LCMV infection we identified two distinct effector cell states enriched with TCM gene expression that differentially correlated with Runx3-dependent transcription (Runx3 signature). One state exhibited a stem-like signature and a low Runx3 signature score, whereas the other was less stem-like and exhibited a higher Runx3 signature. Retroviral expression indicated that wildtype Runx3 promoted formation of CX3CR1int peripheral memory-like and TCM-like cells, and repressed effector memory (TEM) cell formation, whereas expression of Runx3 lacking the C-terminal VWRPY motif caused divergence into a TEM-like state. These results suggest that the dynamic activity of Runx3 and the potential interactors with its specific domains mediate complex regulation that patterns antiviral memory CD8 T cell development.

Exploration of Stokes hydrodynamic law at molecular length scales.

The celebrated generalized Stokes law predicts that the velocity of a particle pulled through a liquid by an external force, Fex, is directly proportional to the force and inversely proportional to the friction ζ acted by the medium on the particle. We investigate the range of validity of the generalized Stokes law at molecular length scales by employing computer simulations to calculate friction by pulling a tagged particle with a constant force. We thus calculate friction for two model interaction potentials, Lennard-Jones and soft sphere, for several particle sizes, ranging from radius (a) smaller than the solvent particles to three times larger. We next obtain friction from diffusion (D) by using Einstein's relation between diffusion and friction ζ in an unperturbed liquid. We find a quantitative agreement between the two at a small-to-intermediate pulling force regime for all the sizes studied. The law does break down at a large pulling force beyond a threshold value. Importantly, the range of validity of Stokes' scheme to obtain friction increases substantially if we turn off the attractive part of the interaction potential. Additionally, we calculate the viscosity (η) of the unperturbed liquid and find a good agreement with the Stokes-Einstein relation ζ = Cηa for the viscosity dependence with a value of C close to 5 π, which is intermediate between the slip and stick boundary condition.

Drug-Drug Interaction Potential of Remimazolam: CYP 450, Transporters, and Protein Binding.

The ultra-short-acting benzodiazepine, remimazolam, is a new treatment modality for procedural sedation and general anesthesia. Its activity is terminated by carboxylesterase 1 (CES1). The objective of this study was to determine the drug-drug interaction (DDI) potential of remimazolam through mechanisms unrelated to its metabolizing enzyme, CES1. Conventional in vitro co-exposure experiments were conducted to study possible interactions of remimazolam and its primary metabolite, CNS7054, mediated by competitive binding to plasma protein or reactions with cytochrome P450 isoforms or drug transporters. No relevant interactions of remimazolam or its metabolite with cytochrome P450 (CYP) isoforms at clinically relevant concentrations were identified. Likewise, standard experiments revealed no clinically relevant interactions with drug transporters and plasma proteins. The present data and analyses suggest a very low potential of remimazolam for pharmacokinetic DDIs mediated by CYP isoforms, drug transporters, and protein binding.

Understanding Intraday Oil Price Dynamics during the COVID-19 Pandemic: New Evidence from Oil and Stock Investor Sentiments

This study employed intraday stock market and oil investor sentiment data related to news and social media (i.e., the Thomson Reuters MarketPsych Indices [TRMI] sentiment index) to gauge investors’ interest in the West Texas Intermediate (WTI) crude oil futures market during the recent health crisis. We proposed an original nonlinear empirical framework by considering oil price dynamics’ complexity and its potential interaction with investor sentiment. The analysis revealed three noteworthy findings. First, we observed evidence of nonlinearity in the relationship between excess returns on WTI crude oil futures and investor sentiment data. Second, the causality direction moved only from oil and stock market investor sentiment to oil returns. Third, the impacts of oil and stock market sentiment data on crude oil returns (i.e., volatility) were always negative. Furthermore, sentiment data related to social media showed a more pronounced cross-correlation than that of news.

Search of effective interaction in dipole bands of an odd–odd trans-lead Nucleus: the case of 204At

Role of effective interaction potential in shears band structure in [Formula: see text]At has been investigated in more detail than in previous studies. A semi-classical geometric model is used to obtain the interaction strengths between valence protons and neutron holes constituting the shears blades. The value produces overall good agreement with this region’s nuclei. Band crossing is observed in the spin-parity range [Formula: see text] – [Formula: see text]. Configurations of the Magnetic Rotational (MR) band are assigned in the light of the Shears mechanism with the Principal Axis Cranking (SPAC) model. Experimental rotational frequencies and the deduced ratio of [Formula: see text] are well reproduced by SPAC calculations, suggesting the dipole band in [Formula: see text]At can undoubtedly be interpreted as the MR band resulting from the effective interaction of repulsive potential.

Therapeutic Intervention of Serine Protease Inhibitors against Hepatitis C Virus.

Hepatitis C virus (HCV) is a globally prevalent and hazardous disorder that is responsible for inducing several persistent and potentially fatal liver diseases. Current treatment strategies offer limited efficacy, often accompanied by severe and debilitating adverse effects. Consequently, there is an urgent and compelling need to develop novel therapeutic interventions that can provide maximum efficacy in combating HCV while minimizing the burden of adverse effects on patients. One promising target against HCV is the NS3-4A serine protease, a complex composed of two HCV-encoded proteins. This non-covalent heterodimer is crucial in the viral life cycle and has become a primary focus for therapeutic interventions. Although peginterferon, combined with ribavirin, is commonly employed for HCV treatment, its efficacy is hampered by significant adverse effects that can profoundly impact patients' quality of life. In recent years, the development of direct-acting antiviral agents (DAAs) has emerged as a breakthrough in HCV therapy. These agents exhibit remarkable potency against the virus and have demonstrated fewer adverse effects when combined with other DAAs. However, it is important to note that there is a potential for developing resistance to DAAs due to alterations in the amino acid position of the NS3-4A protease. This emphasizes the need for ongoing research to identify strategies that can minimize the emergence of resistance and ensure long-term effectiveness. While the combination of DAAs holds promise for HCV treatment, it is crucial to consider the possibility of drug-drug interactions. These interactions may occur when different DAAs are used concurrently, potentially compromising their therapeutic efficacy. Therefore, carefully evaluating and monitoring potential drug interactions are vital to optimize treatment outcomes. In the pursuit of novel therapeutic interventions for HCV, the field of computational biology and bioinformatics has emerged as a valuable tool. These advanced technologies and methodologies enable the development and design of new drugs and therapeutic agents that exhibit maximum efficacy, reduced risk of resistance, and minimal adverse effects. By leveraging computational approaches, researchers can efficiently screen and optimize potential candidates, accelerating the discovery and development of highly effective treatments for HCV, treatments.

Calculation of spontaneous radiation during channeling of relativistic positrons in non-chiral nanotubes using a quadratic approximation

The work investigates the conditions for the possibility of using the quadratic approximation U(ρ) = αρ2 for the interaction potentials of channeled positrons with the inner walls of non-chiral carbon nanotubes of types (n, 0) and (n, n). In particular, (8, 0), (10, 0), (12, 0) and (8, 8), (10, 10), (12, 12) nanotubes were selected. In this case, when calculating the single-particle potential of the carbon atom, only the contribution of valence electrons was taken into account. As a result of this approximation, the parameters α were determined for all the nanotubes studied. Using wave functions and the corresponding quantum levels of transverse energy obtained by solving the Schrödinger equation, the probabilities of occupation of these levels were calculated for positron beams with zero angular dispersion moving along the axes of nanotubes. Based on this information, values of the longitudinal energy of positrons for which the quadratic approximation is applicable were determined for all the studied nanotubes. Spectral distributions of spontaneous radiation were calculated in the dipole approximation for non-dispersive relativistic positron beams, both within the framework of quantum-mechanical and classical approaches.

On the Physical Meaning of the Parameters of Intermolecular Interaction Potentials in the Asymptotic Line Wing Theory

On the Physical Meaning of the Parameters of Intermolecular Interaction Potentials in the Asymptotic Line Wing Theory

Magnetic resonance frequency shifts in quantum magnetometers based on the phenomenon of the optical orientation of atoms

Subject of study. Magnetic resonance frequency shifts caused by spin exchange collisions involving optically oriented alkali atoms in the ground state are studied. Aim of study. Spin-exchange collisions involving optically oriented pairs of alkali atoms of different types are theoretically studied to determine the shifts in the magnetic resonance line frequencies as a function of temperature for various pairs of alkali atoms under various optical orientation conditions in order to determine optimum constraints for the construction of quantum magnetometers with optical pumping using mixtures of alkali atoms. Method. Collisions between optically oriented alkali atoms are analyzed within the framework of quantum scattering theory, and data on the interaction potentials of alkali-atom dimers are used to calculate the scattering phases for collisions involving these potentials and the imaginary parts of the complex spin-exchange cross-section. The resulting cross sections as a function of energy were used to determine the magnetic resonance frequency shifts as a function of temperature. Main results. The magnetic resonance line frequency shifts for the following pairs of alkali atoms were obtained as a function of temperature: 39K−133Cs, 39K−85Rb, and 133Cs−85Rb. The shift in the magnetic resonance line involving the F=1 hyperfine state for a 39K−85Rb alkali-atom pair was found to pass through zero near temperature 480 K. Practical significance. The results obtained in this paper can be used to develop zero-spin-exchange-shift quantum electronic devices based on the optical orientation of atoms. In particular, it is possible to develop co-magnetometers based on the optical orientation of alkali atoms.

A Second-Generation Oral SARS-CoV-2 Main Protease Inhibitor Clinical Candidate for the Treatment of COVID-19.

Despite the record-breaking discovery, development and approval of vaccines and antiviral therapeutics such as Paxlovid, coronavirus disease 2019 (COVID-19) remained the fourth leading cause of death in the world and third highest in the United States in 2022. Here, we report the discovery and characterization of PF-07817883, a second-generation, orally bioavailable, SARS-CoV-2 main protease inhibitor with improved metabolic stability versus nirmatrelvir, the antiviral component of the ritonavir-boosted therapy Paxlovid. We demonstrate the in vitro pan-human coronavirus antiviral activity and off-target selectivity profile of PF-07817883. PF-07817883 also demonstrated oral efficacy in a mouse-adapted SARS-CoV-2 model at plasma concentrations equivalent to nirmatrelvir. The preclinical in vivo pharmacokinetics and metabolism studies in human matrices are suggestive of improved oral pharmacokinetics for PF-07817883 in humans, relative to nirmatrelvir. In vitro inhibition/induction studies against major human drug metabolizing enzymes/transporters suggest a low potential for perpetrator drug-drug interactions upon single-agent use of PF-07817883.

Natural Product Use Among Veterans with Chronic Pain: A Qualitative Study of Attitudes and Communication with Healthcare Providers.

Despite mixed evidence regarding the safety and efficacy of natural products, many are marketed for pain and related symptoms. Use of these products is prevalent among veterans, who have disproportionately high rates of chronic pain. To date, however, there is limited research on veterans' beliefs and attitudes about natural products and their communication with healthcare providers about their natural product use. To explore how veterans experiencing chronic pain make decisions about natural product use, to investigate veterans' beliefs about the safety and efficacy of these products, and to examine veterans' experiences discussing natural products with their providers. Qualitative sub-study conducted as a supplement to a pragmatic randomized controlled trial for chronic pain management. Twenty veterans experiencing chronic pain who reported using natural products for pain management or related health concerns. Qualitative interviews with veterans were conducted over the phone and audio-recorded. Interviews were guided by an original semi-structured interview guide and qualitative data were analyzed using a template-based rapid analysis technique. Veterans with chronic pain may perceive natural products as safer than pharmaceutical products and may prefer to use natural products. Talking with providers about natural products is important to veterans, who would like information regarding the safety and potential for interaction of natural products with pharmaceutical products. However, veterans were frequently disappointed with these conversations. Veterans felt their providers demonstrated biases against natural products, which negatively impacted patient-provider relationships. Veterans wish to have more productive conversations with providers about natural products. They value providers' open-mindedness towards natural products and transparency about limitations in their knowledge. Suggestions for how providers and healthcare systems might better support veterans interested in natural products are discussed.

Multiple thermoelectric cogeneration system in an industrial thermal peeling press machine – Thermal modeling, case studies, and parametric analysis

Cogeneration systems, exploiting waste heat sources, have emerged as crucial solutions in decreasing energy consumption and mitigating CO2 emissions across diverse industrial domains. This study delves into the innovative integration of multiple waste heat recovery (MWHR) mechanisms with thermoelectric generators (TEGs) within industrial contexts, with a specific emphasis on harnessing exhaust gas heat. Through meticulous investigation, six distinct configurations of TEG placement covering three unique systems were examined to expose their influence on overall system efficacy. Findings clarify a deep correlation between TEG positioning and system performance, with TEGs strategically positioned in close to heat sources, particularly along the inner walls of exhaust pipes, demonstrating the most auspicious outcomes in terms of power generation. Furthermore, the study reveals notable metrics, including a maximum power efficiency of 0.11 W per TEG and a water heat flow rate peaking at 5114 W. However, a comprehensive analysis underscores the imperative for interpreting the primary mechanisms governing TEG placement's impact on system performance, alongside defining the practical implications of the observed power efficiency and water heat flow rate. These empirical insights underscore the transformative potential of WHR-TEG interactions in optimizing energy utilization within industrial ecosystems, highlighting the request for further research actions aimed at implementation strategies and sustainability benchmarks.

Cut structures and an observable singularity in the three-body threshold dynamics: The Tcc+ case

The three-body threshold effect, the distinctive and intriguing nonperturbative dynamics in the low-energy hadron-hadron scattering, has acquired compelling significance in the wake of the recent observation of the double-charm tetraquark Tcc+. This dynamics is characterized by the emergence of singular points and branch cuts within the interaction potential, occurring when the on-shell condition of the mediated particle is satisfied. The presence of these potential singularities indicates that the system is no longer Hermitian and also poses intractable challenges in obtaining exact solutions for dynamical scattering amplitudes. In this work, we develop a complex scaled Lippmann-Schwinger equation as an operation of analytical continuation of the T matrix to resolve this problem. Through a practical application to the DD*→DD* process, we reveal complicated cut structures of the three-body threshold dynamics in the complex plane, primarily stemming from the one-pion exchange. Notably, our methodology succeeds in reproducing the Tcc+ structure, in alignment with the quasibound pole derived from the complex scaling method within the Schrödinger equation framework. More remarkably, after solving the on-shell T matrix on the positive real axis of momentum plane, we find an extra new structure in the DD* mass spectrum, which arises from a right-hand cut at a physical pion mass and should be observable in lattice QCD simulations and future high-energy experiments. Published by the American Physical Society 2024

Cancer-associated venous thrombosis in adults (second edition): A British Society for Haematology Guideline.

A shared decision on the most appropriate agent for the treatment of cancer-associated thrombosis should consider the following factors, which should be reassessed as patients continue along their cancer care pathway: risk of bleeding; tumour site; suitability of oral medications; potential for drug-drug interactions; and patient preference and values regarding choice of drug. Continuing anticoagulation beyond 6 months in patients with cancer-associated venous thromboembolism and active cancer is recommended.

Strong interactions through the highly polar “Early–Late” metal–metal bonds enable single–atom catalysts good durability and superior bifunctional ORR/OER activity

Simultaneously enhancing the durability and catalytic performance of metal-nitrogen-carbon (M−Nx−C) single–atom catalysts is critical to boost oxygen electrocatalysis for energy conversion and storage, yet it remains a grand challenge. Herein, through the combination of early and late metals, we proposed to enhance the stability and tune the catalytic activity of M−Nx−C SACs in oxygen electrocatalysis by their strong interaction with the M2′C–type MXene substrate. Our density functional theory (DFT) computations revealed that the strong interaction between “early-late” metal–metal bonds significantly improves thermal and electrochemical stability. Due to considerable charge transfer and shift of the d-band center, the electronic properties of these SACs can be extensively modified, thereby optimizing their adsorption strength with oxygenated intermediates and achieving eight promising bifunctional catalysts for ORR/OER with low overpotentials. More importantly, the constant-potential analysis demonstrated the excellent bifunctional activity of SACs supported on MXene substrate across a broad pH range, especially in strongly alkaline media with record-low overpotentials. Further machine learning analysis shows that the d-band center, the charge of the active site, and the work function of the formed heterojunctions are critical to revealing the ORR/OER activity origin. Our results underscore the vast potential of strong interactions between different metal species in enhancing the durability and catalytic performance of SACs.

Interaction of an electron and a uniformly charged spherical donor impurity

In this study, we propose an interaction potential between an electron and a uniformly charged spherical donor impurity in a quantum dot and numerically solve the Schrödinger equation using the finite difference method. We investigate the effects of the potential depth, donor radius, temperature, and hydrostatic pressure on the electronic and optical properties of an electron-donor impurity in a quantum dot, including absorption coefficients and the total change in the relative refractive index during the transition of an electron from the ground (1s) to excited (2p) states in the conduction band. Our findings indicate that an increase in donor radius or temperature leads to a red shift in the optical response, holding the parameters constant. Conversely, an increase in potential depth or hydrostatic pressure induces a blue shift in the optical response under the constant parameters.

The association of the killer cell immunoglobulin-like receptor (KIR) genotype distribution and HLA-C ligands in colorectal cancer in the eastern region of Saudi Arabia

Colorectal cancer (CRC) is the most common cause of cancer-related mortality globally. It ranks as the most common cancer among men and the third most prevalent among women in Saudi Arabia, especially in the eastern region. The immune system's response to cancer is significantly influenced by natural killer cells through their killer-cell immunoglobulin-like receptors (KIRs) interaction with human leukocyte antigen (HLA) molecules. Our research aimed to target a homogeneous ethnic group in the eastern region of Saudi Arabia, analyzing the distribution of 16 KIR genes and HLA-C1/C2 allotypes in 50 CRC patients and 63 healthy controls using the sequence-specific PCR amplification method. Findings revealed significantly lower frequencies of the 2DL2 and 3DL1 genes in CRC patients compared to controls (OR = 2.21; P = 0.04) and (OR = 7.46; P = 0.00009), respectively. Additionally, a higher prevalence of HLA-C2 was noted in CRC patients (84 %) versus controls (66.7 %) (OR = 2.26; P = 0.04). Conversely, the HLA-C1C2 combination showed a protective effect against CRC (OR = 0.38; P = 0.04). Our combinatorial analysis further identified specific gene combinations correlating with CRC risk or protection. Notably, the absence of KIR2DL2 combined with the presence of KIR2DS2 emerged as a significant risk factor, while various combinations involving KIR2DL2 and/or KIR2DS1 with HLA-C ligands were associated with either increased susceptibility or protection. The study underscores the protective role of KIR2DL2 against CRC in Saudi Arabia's eastern region and suggests that the absence of KIR2DL2, especially when KIR2DS2 is present, might increase CRC risk. This research contributes to understanding genetic influences on CRC susceptibility, emphasizing the potential of KIR and HLA interactions as biomarkers for CRC risk assessment.

Imaging Resonance Effects in C + H2 Collisions Using a Zeeman Decelerator.

An intriguing phenomenon in molecular collisions is the occurrence of scattering resonances, which originate from bound and quasi-bound states supported by the interaction potential at low collision energies. The resonance effects in the scattering behavior are extraordinarily sensitive to the interaction potential, and their observation provides one of the most stringent tests for theoretical models. We present high-resolution measurements of state-resolved angular scattering distributions for inelastic collisions between Zeeman-decelerated C(3P1) atoms and para-H2 molecules at collision energies ranging from 77 cm-1 down to 0.5 cm-1. Rapid variations in the angular distributions were observed, which can be attributed to the consecutive reduction of contributing partial waves and effects of scattering resonances. The measurements showed excellent agreement with distributions predicted by ab initio quantum scattering calculations. However, discrepancies were found at specific collision energies, which most likely originate from an incorrectly predicted quasi-bound state. These observations provide exciting prospects for further high-precision and low-energy investigations of scattering processes that involve paramagnetic species.

Towards identifying the components of students' AI literacy: An exploratory study based on Hungarian higher education students' perceptions

With the advent of the popular use of artificial intelligence (AI), the higher education (HE) sector is now facing a new challenge regarding how to exploit the educational potentials of Human-computer interaction (HCI). Developing students’ AI literacy is now attracting the attention of the HE and HCI research community. This paper aims to explore HE students’ perceptions of efficient and critical use of AI tools, and to systematically map the potential components of AI literacy as a new 21st century skill for HE students. This study applied a qualitative, exploratory approach in the form of semi-structured interviews with HE students. Results indicate that the participants primarily use ChatGPT for tasks such as brainstorming, topic selection, searching for information, and translation. While many find it useful for creating and reformatting texts, some encountered challenges, including generality in responses, outdated information, and issues during exams. Students highlighted its effectiveness in various academic tasks, from writing essays and CVs to language learning and transcription. Instructors’ perspectives on ChatGPT varied, with some advocating for its integration, while others expressed concerns about job security and misinformation. The implications of the study call for a more systematic introduction and discussion around AI literacy in educational settings.