Potential Interactions Research Articles

Extremely virtual and incredibly physical

Abstract Digital mediation strategies are key soft skills to develop amongst students as they prepare to interact in increasingly collaborative settings, socially and professionally. Defined as a set of communication strategies deployed to reach mutual agreement over a dispute, mediation enables students’ cooperation in task-based language teaching settings. However, there is an absence of research investigating learning practices in digital social spaces that allow students to develop mediation strategies while using foreign languages to achieve group task goals. In this article, we will outline and compare the results of two case studies exploring the interaction potential of digital educational activities: Digital Storytelling and Digital Social Reading. The analysis of students’ multimodal conversations during the activities shows that while there are intrinsic interactional affordances related to the technologies (StoryMaps, izi.Travel, ThingLink, Immerse and Glose for Education) used in educational contexts, fostering students’ mediation strategies has only been feasible through a sound instructional methodology. Starting from the data analysis, pedagogical implications are drawn to help language teachers implement virtual technologies to boost students’ digital mediation strategies to act successfully in their professional and social lives. Considerations include pre-activity tech and strategy training and the integration of asynchronous and synchronous moments of reflection. Further discussion pertains to creating a community of practice collaborating to understand tool usability for attaining activity goals.

Protein-Ligand Interaction Energies from Quantum-Chemical Fragmentation Methods: Upgrading the MFCC-Scheme with Many-Body Contributions.

Quantum-chemical fragmentation methods offer an attractive approach for the accurate calculation of protein-ligand interaction energies. While the molecular fractionation with conjugate caps (MFCC) scheme offers a rather straightforward approach for this purpose, its accuracy is often not sufficient. Here, we upgrade the MFCC scheme for the calculation of protein-ligand interactions by including many-body contributions. The resulting fragmentation scheme is an extension of our previously developed MFCC-MBE(2) scheme [J. Comput. Chem. 2023, 44, 1634-1644]. For a diverse test set of protein-ligand complexes, we demonstrate that by upgrading the MFCC scheme with many-body contributions, the error in protein-ligand interaction energies can be reduced significantly, and one generally achieves errors below 20 kJ/mol. Our scheme allows for systematically reducing these errors by including higher-order many-body contributions. As it combines the use of single amino acid fragments with high accuracy, our scheme provides an ideal starting point for the parametrization of accurate machine learning potentials for proteins and protein-ligand interactions.

Evaluating the drug-drug interactions of SHR4640 on repaglinide and midazolam in healthy subjects

ABSTRACT Background SHR4640, a highly selective URAT1 inhibitor, was evaluated to investigate its inhibitory effects on CYP2C8 and CYP3A4 in vivo clinical trial. This study assessed the pharmacokinetic (PK) impact of SHR4640 when co-administered with the CYP2C8 probe substrate repaglinide and the CYP3A4 probe substrate midazolam. Research design and methods In this single-center, randomized, double-blind, placebo-controlled study, participants were randomly allocated in a 1:1:1 ratio to SHR4640 Group A, SHR4640 Group B, and placebo group and received oral repaglinide, midazolam, SHR4640 or placebo at specific times. The primary endpoints included the main PK parameters of repaglinide and midazolam, both alone and in combination with SHR4640 (AUC0-inf, AUC0-t, and Cmax). Results The increase in the area under the concentration-time curve (AUC) for repaglinide, when co-administered with SHR4640, was less than 1.25-fold, while the AUC for midazolam exhibited a slight increase of 46%. Conclusions SHR4640 exerts a weak inhibitory effect on the AUC of CYP enzyme probe substrates and has minimal potential for drug-drug interactions and presents a favorable safety profile. Clinical trial registration www.clinicaltrials.gov identifier is NCT06196580 (Name: PK Effects of SHR4640 on Repaglinide and Midazolam, and the Impact of SHR4640 on QT Interval).

CIPAS Scale: Pilot Test for Evaluating Interaction Quality and Secure Attachment Potential

The adult's sensitivity to the child's communicative signals, their prompt and appropriate response to the child's needs for security, protection, and comfort, along with their ability to regulate emotions in the face of childhood stress, are parenting skills associated with attachment quality. Various instruments and observation scales code these constructs. Furthermore, developmental psychology has made significant contributions regarding the affective and communicative exchanges between parents and children during early stages of life and their implications for the formation of emotional bonds. The objective of this study is to describe the development and preliminary analysis of a new observation scale called: Quality of Interaction and Secure Attachment Potential (CIPAS), which aims to simply integrate the different parameters of the interactive relationship between attachment figures and children in early childhood. The construction process and initial psychometric analyses from a pilot sample are presented. The results showed very high inter-rater reliability, with an overall kappa value of κ=0.88. The relevance of CIPAS is discussed not only as a valuable tool for developmental psychology research but also as an effective instrument to guide educational practices in promoting secure attachment and quality interaction in young children.

The interplay between liquid–liquid and ferroelectric phase transitions in supercooled water

The distinctive characteristics of water, evident in its thermodynamic anomalies, have implications across disciplines from biology to geophysics. Considered a valid hypothesis to rationalize its unique properties, a liquid-liquid phase transition in water below the freezing point, in the so-called supercooled regime, has nowadays been observed in several molecular dynamics simulations and is being actively researched experimentally. The hypothesis of ferroelectric phase transition in supercooled water can be traced back to 1977, due to Stillinger. In this work, we highlight intriguing and far-reaching implications of water: The ferroelectric and liquid-liquid phase transitions can be designed as two facets of the same underlying phenomenon. Our results are based on the analysis of extensive molecular dynamics simulations and are explained in the context of a classical density functional theory in mean-field approximation valid for a polar liquid, where dipolar interaction is treated perturbatively. The theory underpins the potential role of ferroelectricity in promoting the liquid-liquid phase transition, being the density-polarization coupling inherent in the dipolar interaction potential. The existence of ferroelectric order in supercooled low-density liquid water is confirmed by the observation in molecular dynamics simulations of collective modes in space-time polarization correlation functions, traceable to spontaneous breaking of continuous rotational symmetry. Our work sheds light on water's supercooled behavior and opens the door to experimental investigations of the static and dynamic behavior of water's polarization.

μMap-Interface: Temporal Photoproximity Labeling Identifies F11R as a Functional Member of the Transient Phagocytic Surfaceome.

Phagocytosis is usually carried out by professional phagocytic cells in the context of pathogen response or wound healing. The transient surface proteins that regulate phagocytosis pose a challenging proteomics target; knowledge thereof could lead to new therapeutic insights. Herein, we describe a novel photocatalytic proximity labeling method: "μMap-Interface", allowing for spatiotemporal mapping of phagocytosis. Utilizing photocatalyst-conjugated IGG-opsonized beads and initiating phagocytosis in a synchronized manner, we capture phagocytic interactome "snapshots" at the interface of the phagocyte and its target. This allows profiling of the dynamic surface proteome of human macrophages during the engulfment process. We reveal previously known phagocytic mediators as well as potential novel interactors and validate their presence with super-resolution microscopy. This includes F11R, an important cancer target yet to be investigated in the context of phagocytosis. Further, we demonstrate that knocking down F11R leads to an increased degree of phagocytosis; this insight could contribute to explaining its oncogenic activity. Lastly, we show capture of orthogonal phagocytic surfaceomes across different cells, using a neutrophil-like model. We believe this method will enable new insights into phagocytic processes in a variety of contexts.

Problem of chaotic dynamics of polymer chain with a partly bounded interaction potential

Problem of chaotic dynamics of polymer chain with a partly bounded interaction potential

Potential role of alginate in marine bacteria-yeast interactions.

The ability of microorganisms to decompose brown algae has attracted attention. This study aims to clarify the characteristics of marine microbial communities in which prokaryotic and eukaryotic microorganisms interact via the metabolism of brown algae carbohydrates. Amplicon-based microbiome analysis revealed the predominance of the genera Marinomonas and Vibrio in seawater and seaweed samples mixed with alginate and mannitol, which are the primary carbohydrates in brown algae. Three Vibrio species and Candida intermedia were isolated via alginate enrichment culture. Although C. intermedia did not utilize alginate as a nutrient source, the yeast grew in the spent alginate medium in which Vibrio algivorus had been cultured. Coculture with C. intermedia and the Vibrio isolates, especially V. algivorus, also enhanced the growth of the yeast on alginate. These results suggested that C. intermedia grew because of the supply of nutrients via alginate metabolism by Vibrio species. In the coculture medium, the amount of phosphatidylserine increased in the early phase but decreased with the growth of C. intermedia, indicating that phosphatidylserine secreted by Vibrio is involved in the putative mutualistic interaction. We examined whether such interaction is applicable to the production of useful substances and succeeded in lipid production by oleaginous marine yeast Yarrowia lipolytica through coculture with V. algivorus. Our study suggested the potential of mutualistic interaction via degradation of alginate by marine Vibrio for production of industrially useful substances in yeast cells.IMPORTANCEIn this study, we analyzed the microbiome of seawater and seaweed in the presence of brown algae carbohydrates and reconstructed the putative mutualistic relationship of marine Vibrio and Candida intermedia mediated by metabolism of brown algae in the ocean.

Crossing the line: Mutualism between invasive species at the terrestrial–aquatic interface

Abstract Positive interactions such as mutualism and facilitation between invasive species can magnify their impact on invaded ecosystems. Yet, few studies have explicitly evaluated symbioses between invasive species that span the terrestrial–aquatic interface. We conducted two experiments to investigate the fitness outcomes (growth and germination) of frugivory and ichthyochory involving invasive channel catfish (Ictalurus punctatus) that consume fruits and pass seeds of invasive Russian olive (Elaeagnus angustifolia). Our results indicate that catfish frugivory of olive fruit provides an energy source that allows the catfish to maintain body mass and seeds passed by catfish were four times more likely to germinate than untreated seeds, suggesting catfish are viable olive seed dispersers. As such, we concluded that the interaction of frugivory of invasive olive fruits by invasive catfish and ichthyochory resulting from passed olive seeds constitute a facultative mutualism spanning the aquatic–terrestrial interface. The impact of the olive–catfish mutualism on the abundance, persistence and spread of both invasive species requires further study. Researchers and managers should consider the potential of positive interactions across ecotones to facilitate invasions

Dimensionality and Molecular Packing Control of Covalent Organic Frameworks through Pendant Group Design.

Tuning the dimensions and molecular packing geometry of crystalline organic frameworks and polymers represents an important challenge for reticular chemistry. Here we show that for extended structures made of 1,3,6,8-tetrakis(4-aminophenyl)pyrene (PyTTA) linked with methoxy group functionalized terephthalaldehyde aldehydes, simple substituents on the aldehyde linker can have profound structure directing effects due to noncovalent interactions. Specifically, reacting 2,3-dimethoxyterephthalaldehyde with PyTTA gives a 2D covalent organic framework with unique AA-inclined-AA stacking and bilayer pyrene motifs, whereas reacting 2,5-dimethoxyterephthalaldehyde with PyTTA gives a 1D crystalline polymer with AB stacking and isolated pyrene motifs. Both materials show high crystallinity, allowing for atomic resolution structure determination using three-dimensional electron diffraction, and the similarity of their fluorescence properties shows the electronic structures of pyrene-based extended structures mostly depends on the in-plane structures, which is supported by density functional theory calculations. These two pyrene-based extended structures also show different fluorescence responses to organic vapors due to different pore environments. The current work shows the potential of noncovalent interactions in the reticular design of functional organic materials.

Using iNaturalist presence data to produce suitability maps for Triatoma protracta, T. rubida and T. recurva in the American Southwest, Texas and northern Mexico, to identify potential transmission zones of Chagas disease.

There are 11 species of triatomines in the USA, with seven reported in the American Southwest. These species are capable of transmitting Trypanosoma cruzi, the etiological agent of Chagas disease, but are generally sylvatic and rarely infect humans in the USA. iNaturalist is one of the most popular citizen science data portals, where users record encounters with any individual organism. As of November 2023, iNaturalist reported 722 confirmed triatomine observations in the American Southwest. Maximum entropy ecological niche modelling and bioclimatic environmental variables were used to predict zones of highest human-triatomine interaction. Models fit well for Triatoma protracta (0.85), T. rubida (0.94), and T. recurva (0.96). Precipitation in the warmest quarter was most predictive of T. protracta presence, while precipitation in the driest quarter was most predictive of T. rubida and T. recurva. Locations identified in the American Southwest with highest potential for human-triatomine interaction, and potential T. cruzi transmission, were coastal California, the Sierra Nevada foothills, southern Arizona and border areas of northern Mexico. Study findings can be used for targeted surveillance efforts to address the paucity of contemporary information regarding triatomine species diversity and geographical and ecological associations in the American Southwest.

Lifted TASEP: A Solvable Paradigm for Speeding up Many-Particle Markov Chains

Virtually all Markov-chain Monte Carlo algorithms used for sampling a given distribution are reversible, and they satisfy the detailed-balance condition. For local chains, this leads to a slow, diffusive exploration of sample space. Significant speedups can be achieved through nonreversible algorithms with the given distribution as a targeted steady state. However, nonreversible algorithms for sampling are difficult to set up and to analyze, and exact speedup results for interacting many-particle systems are very rare. Here, we introduce the “lifted” totally asymmetric simple exclusion process (TASEP) as an exactly solvable paradigm for nonreversible many-particle Markov chains. It samples the same hard-sphere distribution as the Metropolis algorithm for symmetrically diffusing hard-core particles on a one-dimensional lattice. We solve the lifted TASEP by an unusual kind of coordinate Bethe ansatz and show that it exhibits polynomial (in particle number) speedups in the relaxation time for the asymptotic approach of the steady state, as well as the nonasymptotic mixing time, compared to both Metropolis and Kardar-Parisi-Zhang-based dynamics. The lifted TASEP is the reduction onto the one-dimensional lattice of the successful hard-sphere event-chain Monte Carlo algorithm, and we discuss that it can likewise be generalized to soft interaction potentials. Published by the American Physical Society 2024

Benchmark Investigation of SARS-CoV-2 Mutants’ Immune Escape with 2B04 Murine Antibody: A Step Towards Unraveling a Larger Picture

Even though COVID-19 is no longer the primary focus of the global scientific community, its high mutation rate (nearly 30 substitutions per year) poses a threat of a potential comeback. Effective vaccines have been developed and administered to the population, ending the pandemic. Nonetheless, reinfection by newly emerging subvariants, particularly the latest JN.1 strain, remains common. The rapid mutation of this virus demands a fast response from the scientific community in case of an emergency. While the immune escape of earlier variants was extensively investigated, one still needs a comprehensive understanding of how specific mutations, especially in the newest subvariants, influence the antigenic escape of the pathogen. Here, we tested comprehensive in silico approaches to identify methods for fast and accurate prediction of antibody neutralization by various mutants. As a benchmark, we modeled the complexes of the murine antibody 2B04, which neutralizes infection by preventing the SARS-CoV-2 spike glycoprotein’s association with angiotensin-converting enzyme (ACE2). Complexes with the wild-type, B.1.1.7 Alpha, and B.1.427/429 Epsilon SARS-CoV-2 variants were used as positive controls, while complexes with the B.1.351 Beta, P.1 Gamma, B.1.617.2 Delta, B.1.617.1 Kappa, BA.1 Omicron, and the newest JN.1 Omicron variants were used as decoys. Three essentially different algorithms were employed: forced placement based on a template, followed by two steps of extended molecular dynamics simulations; protein–protein docking utilizing PIPER (an FFT-based method extended for use with pairwise interaction potentials); and the AlphaFold 3.0 model for complex structure prediction. Homology modeling was used to assess the 3D structure of the newly emerged JN.1 Omicron subvariant, whose crystallographic structure is not yet available in the Protein Database. After a careful comparison of these three approaches, we were able to identify the pros and cons of each method. Protein–protein docking yielded two false-positive results, while manual placement reinforced by molecular dynamics produced one false positive and one false negative. In contrast, AlphaFold resulted in only one doubtful result and a higher overall accuracy-to-time ratio. The reasons for inaccuracies and potential pitfalls of various approaches are carefully explained. In addition to a comparative analysis of methods, some mechanisms of immune escape are elucidated herein. This provides a critical foundation for improving the predictive accuracy of vaccine efficacy against new viral subvariants, introducing accurate methodologies, and pinpointing potential challenges.

Expanding the Solvent/Protein Region Occupation of the Non-Nucleoside Reverse Transcriptase Inhibitor Binding Pocket for Improved Broad-Spectrum Anti-HIV-1 Efficacy: from Rigid Phenyl-Diarylpyrimidines to Flexible Hydrophilic Piperidine-Diarylpyrimidines.

Considering the nonideal antiresistance efficacy of our previously reported non-nucleoside reverse transcriptase inhibitor 7, a series of novel piperidine-diarylpyrimidine derivatives were designed through expanding solvent/protein region occupation. The representative compound 15f proved to be exceptionally potent against Y188L (EC50 = 23 nM), F227L + V106A (EC50 = 15 nM) and RES056 (EC50 = 45 nM), significantly better than 7. This analog exerted strong inhibition against wild-type HIV-1 (EC50 = 3 nM) and single mutant strains (L100I, K103N, Y181C, E138 K). Notably, its cytotoxicity and selectivity (CC50 = 18.23 μM, SI = 6537) were 4-fold better than etravirine and rilpivirine. Additionally, it exhibited minimal suppression of CYP isoenzymes and hERG, indicating low potential for drug-drug interactions and cardiotoxicity. No significant acute toxicity and tissue damage at a dose of 2 g/kg were revealed. These findings lay the groundwork for the advancement of 15f as a highly potent, safe, and broad-spectrum NNRTI for HIV therapy.

Mitigating interface damping of metal adhesion layers of nanostructures through bright-dark plasmonic mode coupling

Metal (such as Cr, Ti, etc.) adhesion layers, which are generally used to prevent nanostructures from falling off during electron beam lithography processes, will introduce interface damping, decrease the near-field enhancement, and shorten the dephasing time of localized surface plasmons (LSP). Maintaining metal adhesion layers while alleviating the induced interface damping in nanostructures is crucial for high-performance sensing, surface-enhanced Raman scattering elements, plasmon-based photocathodes, and plasmon-mediated catalysis. Here, we experimentally demonstrated that the mitigation of interface damping of metal adhesion layers can be achieved through the coupling between the bright and dark plasmonic modes of gold nanorods. We attribute the mitigation to stronger confinement across the plasmon energy, which effectively reduces the proportion of plasmon energy injected into the Cr adhesive layers. Compared to weak coupling, the non-radiative damping of plasmonic modes 1 and 2 is reduced by approximately 74% and 85%, respectively, under strong coupling conditions. The experimental results are supported by finite-difference time-domain simulations and are well explained by the calculated interaction potential for different gap sizes. This research will further benefit applications where low interface damping is required, such as the construction of low-threshold nanolasers and ultrasensitive sensing systems.

Impact of pH-Dependent Dynamics of Human Serum Proteins on Dialysis Membranes: Cryptographic Structure Assessment, Synchrotron Imaging of Membrane-Protein Adsorption, and Molecular Docking Studies

Proteins are fundamental to biochemical processes and critical in hemodialysis. This study investigates the impact of pH on human serum albumin (HSA), fibrinogen (FB), and transferrin (TRF) interactions with polyarylethersulfone (PAES) hemodialysis membranes. A multi-method approach was utilized, including protein crystallography for structural insights, hydration layer analysis to explore solvation and interaction potentials, molecular docking using AutoDock 4.0 for binding affinity simulations, and in-situ X-ray synchrotron SR-μCT imaging to observe protein deposition dynamics.Molecular docking revealed that PAES demonstrated superior binding energies and interaction patterns with FB and TRF compared to cellulose triacetate (CTA), facilitated by specific hydrogen bonding within a water shell. CTA displayed weaker, hydration-sensitive interactions varying with pH. Imaging studies indicated that FB showed higher adsorption at pH 6 than at pH 7.2, predominantly in the middle membrane regions. Similarly, HSA and TRF exhibited increased adsorption at pH 6, suggesting a stronger affinity under acidic conditions. Mixed protein solutions also indicated higher adsorption at pH 6, emphasizing an increased risk of membrane fouling.These findings highlight the crucial role of pH in modulating protein-membrane interactions and enhancing the efficacy of hemodialysis. A deeper understanding of hydration environments and their effects on protein binding affinities provides valuable insights for optimizing membrane design and performance. Clinically, this research suggests that fine-tuning pH during hemodialysis could mitigate protein fouling on membranes, thereby improving procedural efficiency and potentially leading to better patient outcomes through enhanced dialysis effectiveness.

Review on Natural Agents as Aromatase Inhibitors: Management of Breast Cancer.

Breast cancer is a prevalent type of cancer that is typically hormone-dependent, caused by estrogen. Aromatase inhibitors are frequently utilised in the treatment of hormonereceptor- positive breast cancer because they prevent the enzyme aromatase from converting androgens to estrogens. Natural medicines with aromatase inhibitory characteristics have attracted interest as potential alternatives or complementary therapy to manufactured medications. This review discusses the function of natural agents as aromatase inhibitors in treating breast cancer. A variety of natural compounds have been investigated for their capacity to inhibit aromatase activity and lower estrogen levels. These agents include resveratrol from red wine and grapes, curcumin from turmeric extract and green teahigh in catechins, and other flavonoids such as genistein, luteolin and quercetin. It has been demonstrated that by decreasing estrogen synthesis, they can slow the growth of breast cancer cells that are dependent on estrogen. However, the clinical evidence supporting their efficacy and safety in breast cancer treatment is inadequate. More research is required to investigate the therapeutic potential of natural medicines, such as aromatase inhibitors, in treating breast cancer. The clinical trials are required to assess their efficacy, appropriate doses, and potential interactions with other therapies. In conclusion, natural aromatase inhibitory drugs are promising adjuncts in the treatment of hormone receptor-positive breast cancer. Their clinical value and safety profile, however, require additional investigation.

Unveiling the interaction, cytotoxicity and antibacterial potential of pyridine derivatives: an experimental and theoretical approach with bovine serum albumin.

The binding interactions between bovine serum albumin (BSA) and three pyridine derivatives, i.e., 2-(5-bromopyridin-3-yl) acetic acid (L1), 3-bromo-5-nitropyridine (L2) and 2-chloro-4-nitropyridine (L3), have been carried out using UV-Vis and fluorescence spectroscopic methods. Fluorescence intensity quenching is observed by adding L2 and L3 to the BSA solution. The quenched fluorescence emission is due to the static nature. An isothermal titration calorimetry (ITC) experiment shows the binding ability of L1 with BSA. The binding constants are found to be 7.23 ± 0.32 × 105 M-1 for L1. The thermodynamic parameters were calculated from ITC measurements (i.e., ∆H = -2.78 ± 0.08 kcal/mol, ∆G = -5.65 ± 0.25 kcal/mol, and -T∆S = -2.87 ± 0.11 kcal/mol), which indicated that the protein-ligand complex formation between L1 and BSA is mainly due to the hydrogen bonds and van der Waals interactions. Cyclic voltammetry (CV) and structure activity and relationship (SAR) studies have been carried out to establish the relationship between ligands and proteins. Additionally, we conducted an antibacterial assay with gram-positive Staphylococcus aureus, Enterococcus faecalis, and negative bacterial strains Acinetobacter baumannii and Escherichia coli against L1, L2, and L3, aiming to address the challenges posed by the co-existence of multidrug-resistant bacteria. Finally, drosophila is used to test the cytotoxicity of ligands L1, L2, and L3's in vitro.

Reduced Cost Computation and Exploitation of Accurate Radial Interaction Potentials for Barrier-Less Processes.

Barrier-less steps are typical of radical and ionic reactions in the gas-phase, which often take place in extreme environments such as the combustion reactors operating at very high temperatures or the interstellar medium, characterized by ultralow temperatures and pressures. The difficulty of experimental studies in conditions mimicking these environments suggests that computational approaches can provide a valuable support. In this connection, the most advanced treatments of these processes in the framework of transition state theory are able to deliver accurate kinetic parameters provided that the underlying potential energy surface is sufficiently accurate. Since this requires a balanced treatment of static and dynamic correlation (which play different roles in different regions), very sophisticated and expensive quantum chemical approaches are required. One effective solution of this problem is offered by the computation of accurate one-dimensional radial potentials, which are then used to correct the results of a Monte Carlo sampling performed by cheaper quantum chemical approaches. In this paper, we will show that, for a large panel of different barrier-less reaction steps, the radial potential is ruled by the R-4 term and that addition of a further R-6 contribution provides quantitative agreement with the reference points. The consequences of this outcome are not trivial, since the reference potential can be fitted by a very limited number of points possibly with a nonlinear spacing. In the case of reaction steps ruled by long-range transition states, generalized expressions are also given for computing reaction rates in the framework of the phase-space theory. All these improvements pave the way toward the computation of reaction rates for barrier-less reactions involving large molecules.

Calculation of collisional line-broadening and shifting of acetylene using Complex Robert–Bonamy–Ma approach

A comprehensive semi-classical study of the collisional line broadening and shift coefficients of C2H2 by several key perturbers (H2, He, N2, C2H2, CO, and CO2) for astronomical applications using the Complex Robert–Bonamy–Ma (CRBM) framework is presented. Following the CRBM computational protocol, the intermolecular interaction potentials are constructed from atom-atom and electrostatic interactions, and then fitted to reproduce experimental room-temperature line-broadening parameters taken from the literature. In total, 657 experimental values are used in the fitting. The empirical potentials are then used to predict line broadening coefficients over a wide temperature range. Reference collisional line widths γ0 and temperature exponents n for the commonly used single-power law are produced, as well as a set of parameters for the double-power law, which better reproduces the temperature dependence of theoretical predictions. The vibrational dependence of the line widths is studied using a new ab initio isotropic polarizability surface of C2H2 and is found to be negligible. The computed line broadening parameters are found to agree well with the experimental data, while the modelling of line shits of HCCH is not satisfactory when compared to the experiment. The new line broadening data of C2H2 with the J (or m) dependence have been used to populate the ExoMol database www.exomol.com as part of the ExoMol pressure-broadening diet and can be used to model opacities of atmosphere of (extrasolar) planets. The CRBM methodology tested here on C2H2 can be used for other similar (closed-shell) systems in ExoMol that are important for exoplanetary atmospheric studies.