Potential Interactions Research Articles

Cross-calibration of quantum atomic sensors for pressure metrology

Quantum atomic sensors have shown great promise for vacuum metrology. Specifically, the density of gas particles in vacuum can be determined by measuring the collision rate between the particles and an ensemble of sensor atoms. This requires preparing the sensor atoms in a particular quantum state, observing the rate of changes of that state, and using the total collision rate coefficient for state-changing collisions to convert the rate into a corresponding density. The total collision rate coefficient can be known by various methods, including quantum scattering calculations using a computed interaction potential for the collision pair, measurements of the post-collision sensor-atom momentum recoil distribution, or empirical measurements of the collision rate at a known density. Observed discrepancies between the results of these methods call into question their accuracy. To investigate this, we study the ratio of collision rate measurements of co-located sensor atoms, 87Rb and 6Li, exposed to natural abundance versions of H2, He, N2, Ne, Ar, Kr, and Xe gases. This method does not require knowledge of the test gas density and is, therefore, free of the systematic errors inherent in efforts to introduce the test gas at a known density. Our results are systematically different at the level of 3% to 4% from recent theoretical and experiment measurements. This work demonstrates a model-free method for transferring the primacy of one atomic standard to another sensor atom and highlights the utility of sensor-atom cross-calibration experiments to check the validity of direct measurements and theoretical predictions.

Persistent currents of ultrarelativistic plasma-encased endofullerene molecules entrapping a H atom

In this work, for the first time in the relevant literature, the persistent currents (PC) and induced magnetic fields (IMF) of an endofullerene molecule entrapping a hydrogen atom, under spherical confinement, are investigated. The endofullerene molecule is enclosed within a spherical region and embedded in a plasma environment. The plasma environment is depicted with the more general exponential cosine screened Coulomb potential, and its relevant effects are analyzed by considering plasma screening parameters. The relevant model for endohedral confinement is the Woods–Saxon confinement potential, which is compatible with experimental data. The effects of various forms of C n are thoroughly elucidated via the analysis of the confinement depth, spherical shell thickness, the inner radius, and the smoothing parameters. To find the bound states in the spherically confined endofullerene, the decoupling of the second-order Dirac equation for the large and small components of the radial atomic wave functions is considered. The Dirac equation with the interaction potential is solved numerically by using the Runge–Kutta–Fehlberg method via the decoupling formalism. The influence of spin orientations on the PC and IMF is also elucidated. The effects of spherical confinement, plasma shielding, and the structural properties of the fullerene on the PC and IMF are thoroughly viewed. Moreover, under given physical conditions, the optimal ranges of these effects are determined.

Dipole-dipole interactions and the origin of ferroelectric ordering in polar nematics

ABSTRACT A molecular origin of the ferroelectric ordering in the nematic phase is considered in detail considering a model based on electrostatic interaction between permanent molecular dipoles modulated by the anisotropic molecular shape. It is shown that a contribution to the total free energy of the long-range tail of the dipole-dipole interaction potential defines the total electrostatic energy of the system which depends on the sample shape and on the boundary conditions. This contribution may strongly affect the transition into the ferroelectric phase. However, the dipole-dipole interaction itself can hardly be responsible for the ferroelectric ordering in nematic liquid crystals for any reasonable values of the molecular dipole. A more promising model which combines dipole-dipole interaction and short-range orientational-translational correlations is also considered.

Relativistic three-body scattering and the D0D*+−D+D*0 system

Scattering amplitudes involving three-particle scattering processes are investigated within the isobar approximation which respects constraints from two- and three-body unitarity. The particular system considered is the D0D*+−D+D*0, where the D*+ (D*0) enters as a p-wave D+π0 or D0π+ (D0π0 or D+π−) resonance. The interaction potentials in the coupled-channel D0D*+−D+D*0 system contain the σ, ρ, ω, and π-exchange. The analytic continuation of the amplitudes across the three-body unitary cuts is investigated to search for poles on the unphysical Riemann sheets. Associated with an unstable particle D*+ (D*0) is a complex two-body unitarity cut, through which one can further analytically continue into another unphysical Riemann sheet. Dynamical singularities emerged from the π-exchange potential are stressed. The pole generated from the D0D*+−D+D*0 interaction and its line shape in D0D0π+ break-up production are in agreement with double-charmed tetraquark Tcc+ observed by the LHCb Collaboration. Published by the American Physical Society 2024

The expression of salivary EGF, VEGF, endothelin, and transferrin in waterpipe and cigarette smokers.

The aim of this study was to evaluate the effects of two forms of tobacco smoking, cigarettes and water pipe smoking (WPS), on the expression of a panel of salivary proteins in healthy adults. Three groups of age and gender-matched participants were enrolled in the study: never-smokers, cigarette smokers and WPS (N = 55 per group). Expression of epidermal growth factor (EGF), vascular endothelial growth factor (VEGF), endothelin and transferrin in unstimulated whole saliva was estimated using enzyme-linked immunosorbent assays. Statistical analysis consisted of one-way ANOVA and Tukey's post hoc tests, in addition to bioinformatics analysis. VEGF expression was the least in WPS (51.1 ± 14.5 pg/ml) compared to both controls (150.1 ± 13.8 pg/ml) and cigarette smokers (93 ± 9.9 pg/ml), with a significant difference in WPS (p < 0.001) and cigarette smokers (p < 0.01) compared to controls. Furthermore, transferrin showed the weakest expression in the WPS group (1238 ± 261.4 pg/ml) compared to controls (2205.6 ± 298.6 pg/ml) (p = 0.05) and cigarette smokers (1805.4 ± 244 pg/ml). Neither EGF nor endothelin expression showed any statistical difference between the groups (p > 0.05). Gene-gene interaction network demonstrated that FLT1, TFRC, KDR, VEGFB and PGF genes had the highest potential for interaction with the studied proteins. Further functional annotations on the identified markers in the interaction network were performed to identify HIF-1 pathways among the most relevant pathways. In conclusion, smoking habits alter the expression of salivary VEGF and transferrin, which may correspond to early sub-clinical changes in the oral mucosa. The clinical relevance of these salivary changes requires further research.

On a novel gradient flow structure for the aggregation equation

The aggregation equation arises naturally in kinetic theory in the study of granular media, and its interpretation as a 2-Wasserstein gradient flow for the nonlocal interaction energy is well-known. Starting from the spatially homogeneous inelastic Boltzmann equation, a formal Taylor expansion reveals a link between this equation and the aggregation equation with an appropriately chosen interaction potential. Inspired by this formal link and the fact that the associated aggregation equation also dissipates the kinetic energy, we present a novel way of interpreting the aggregation equation as a gradient flow, in the sense of curves of maximal slope, of the kinetic energy, rather than the usual interaction energy, with respect to an appropriately constructed transportation metric on the space of probability measures.

Seneca valley virus 3C protease blocks EphA2-Mediated mTOR activation to facilitate viral replication

The Seneca Valley virus (SVV) is a recently discovered porcine pathogen that causes vesicular diseases and poses a significant threat to the pig industry worldwide. Erythropoietin-producing hepatoma receptor A2 (EphA2) is involved in the activation of the AKT/mTOR signaling pathway, which is involved in autophagy. However, the regulatory relationship between SVV and EphA2 remains unclear. In this study, we demonstrated that EphA2 is proteolysed in SVV-infected BHK-21 and PK-15 cells. Overexpression of EphA2 significantly inhibited SVV replication, as evidenced by decreased viral protein expression, viral titers, and viral load, suggesting an antiviral function of EphA2. Subsequently, viral proteins involved in the proteolysis of EphA2 were screened, and the SVV 3C protease (3Cpro) was found to be responsible for this cleavage, depending on its protease activity. However, the protease activity sites of 3Cpro did not affect the interactions between 3Cpro and EphA2. We further determined that EphA2 overexpression inhibited autophagy by activating the mTOR pathway and suppressing SVV replication. Taken together, these results indicate that SVV 3Cpro targets EphA2 for cleavage to impair its EphA2-mediated antiviral activity and emphasize the potential of the molecular interactions involved in developing antiviral strategies against SVV infection.

Global ranking of the sensitivity of interaction potential contributions within classical molecular dynamics force fields

Uncertainty quantification (UQ) is rapidly becoming a sine qua non for all forms of computational science out of which actionable outcomes are anticipated. Much of the microscopic world of atoms and molecules has remained immune to these developments but due to the fundamental problems of reproducibility and reliability, it is essential that practitioners pay attention to the issues concerned. Here a UQ study is undertaken of classical molecular dynamics with a particular focus on uncertainties in the high-dimensional force-field parameters, which affect key quantities of interest, including material properties and binding free energy predictions in drug discovery and personalized medicine. Using scalable UQ methods based on active subspaces that invoke machine learning and Gaussian processes, the sensitivity of the input parameters is ranked. Our analyses reveal that the prediction uncertainty is dominated by a small number of the hundreds of interaction potential parameters within the force fields employed. This ranking highlights what forms of interaction control the prediction uncertainty and enables systematic improvements to be made in future optimizations of such parameters.

Drug–drug interaction potential among patients with nonmetastatic castration-resistant prostate cancer (nmCRPC) treated with novel androgen receptor inhibitors

ABSTRACT Background Nonmetastatic castration-resistant prostate cancer (nmCRPC) patients are often older and use concurrent medications that increase the potential for drug–drug interactions (pDDIs). This study assessed pDDI prevalence in real-world nmCRPC patients treated with apalutamide, darolutamide, or enzalutamide. Research design and methods Castrated prostate cancer patients without metastases prior to androgen receptor inhibitor initiation were identified retrospectively via Optum Clinformatics Data Mart claims data (8/2019–3/2021). The top 100 concomitant medications were assessed for pDDIs. Results Among 1,515 patients (mean age: 77 ± 8 years; mean Charlson Comorbidity Index: 3 ± 3), 340 initiated apalutamide, 112 darolutamide, and 1,063 enzalutamide. Common concomitant medication classes were cardiovascular (80%) and central nervous system (52%). Two-thirds of the patients received ≥5 concomitant medications; 30 (30/100 medications) pDDIs were identified for apalutamide and enzalutamide each and 2 (2/100 medications) for darolutamide. Most pDDIs had risk ratings of C or D, but four for apalutamide were rated X. Approximately 58% of the patients on apalutamide, 5% on darolutamide, and 54% on enzalutamide had ≥1 identified pDDI. Conclusions Results showed a higher frequency of pDDIs in patients receiving apalutamide and enzalutamide vs darolutamide. The impact of these could not be determined retrospectively. DDI risk should be carefully evaluated when discussing optimal therapy for patients with nmCRPC.

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

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

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.

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.

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.

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.