bluuebunny/crossref_metadata_2025_split huggingface dataset:
HIt Discovery using docking ENriched by GEnerative Modeling (HIDDEN GEM): A novel computational workflow for accelerated virtual screening of ultra‐large chemical libraries
Authors: Popov Konstantin I. , Wellnitz James , Maxfield Travis , Tropsha Alexander 
Published: October 2023

AbstractRecent rapid expansion of make‐on‐demand, purchasable, chemical libraries comprising dozens of billions or even trillions of molecules has challenged the efficient application of traditional structure‐based virtual screening methods that rely on molecular docking. We present a novel computational methodology termed HIDDEN GEM (HItDiscovery usingDockingENriched byGEnerativeModeling) that greatly accelerates virtual screening. This workflow uniquely integrates machine learning, generative chemistry, massive chemical similarity searching and molecular docking of small, selected libraries in the beginning and the end of the workflow. For each target, HIDDEN GEM nominates a small number of top‐scoring virtual hits prioritized from ultra‐large chemical libraries. We have benchmarked HIDDEN GEM by conducting virtual screening campaigns for 16 diverse protein targets using Enamine REAL Space library comprising 37 billion molecules. We show that HIDDEN GEM yields the highest enrichment factors as compared to state of the art accelerated virtual screening methods, while requiring the least computational resources. HIDDEN GEM can be executed with any docking software and employed by users with limited computational resources.
Research on a capacitive MEMS pressure sensor based on through glass via
Authors: Fu Yingchun , He Fan , Jia Lu , Han Guowei , Si Chaowei , Zhang Meng 
Published: October 2023

AbstractThe paper reports the fabrication and characterization of a capacitive Microelectro Mechanical Systems pressure sensor based on through glass vias (TGV), which had a large dynamic range by operating in touch mode. The substrate with TGV offers the advantage of elimination of parasitic capacitances owing to the superior insulation property of glass. The fabrication process was introduced. In particular, anodic bonding was applied in high vacuum to realize the hermetic package to obtain large operating range and high sensitivity. The performance of the sensor with a sensitive diaphragm of 700 μm × 1400 μm was characterized in the pressure range from −80 to 180 kPa. The sensitivity was determined as 0.072 pF/kPa over the range of 160 kPa with a good linearity of 97%.
Wideband circularly polarized SIW cavity‐backed patches antenna for wide‐angle scanning phased arrays
Authors: Liu Hao , Fan Yulu , Xing Yu , Guan Tianci , Xu Xin , Xu Ziqiang , Qing Anyong , Lin Xianqi 
Published: October 2023

AbstractA single‐feed wideband circularly polarized (CP) substrate‐integrated waveguide (SIW) cavity‐backed antenna and its phased array are presented in this paper. The proposed element consists of SIW cavity, stacked patches, and a 50‐Ω coaxial probe. The coaxial pin is directly connected to the two patch radiators. By chamfering on each rectangular patch, the proposed SIW cavity‐backed patch antenna realizes wideband circular polarization characteristic. The proposed element exhibits a simulated impedance bandwidth of 22.5% (14–17.6 GHz) for |S11| < −10 dB, an axial‐ratio (AR) bandwidth of 12.9% (14.5–16.5 GHz) for AR ≤ 3 dB. Simulation results illustrate that the infinite array can scanning up to ±60° in all planes over the operating frequency, under the criterion of active VSWR ≤ 3 and AR ≤ 3 dB. For verification purpose, an 8 × 8 array prototype was manufactured and measured. To achieve better CP characteristics, the sequential rotation technique is applied to the full array configuration. The measured results show good agreement with simulation results.
Characterizing the spectrum of irritability in preadolescence: Dimensional and pragmatic applications
Authors: Alam Tasmia , Kirk Nathan , Hirsch Emily , Briggs‐Gowan Margaret , Wakschlag Lauren S. , Roy Amy Krain , Wiggins Jillian Lee 
Published: October 2023

AbstractObjectivesCharacterize the dimensional spectrum of preadolescent (PA) irritability, a robust transdiagnostic vulnerability marker, using the youth version of the Multidimensional Assessment Profiles Temper Loss (MAPS‐TL‐Youth) scale including common and with developmentally specific items. Based on this, derive and validate a clinically optimized irritability screener to flag psychopathology risk in preadolescents.MethodsThe normal:abnormal irritability spectrum was modeled using MAPS‐TL‐Youth data from the Multidimensional Assessment of Preschoolers Study (MAPS) Study PA wave (n = 340) via item response theory. Both cross‐cutting core items from the MAPS scales and developmentally specific items were used to generate this dimension. Stepwise logistic regression was then used to optimize MAPS‐TL‐Youth irritability items in relation to Kiddie Schedule of Affective Disorders and Schizophrenia impairment to generate a clinically optimized irritability screener. Receiver operator characteristic analysis identified the irritability threshold for the screener. For the first time, youth self‐report of their own irritability on the MAPS‐TL was also modeled via the MAPS‐TL‐Youth‐Self‐Report (MAPS‐TL‐Youth‐SR).ResultsIrritability was unidimensional and ranged from mild and common to severe and rare behaviors. Developmentally specific items allowed detection of more severe irritability. Items for the screener were identified in relation to concurrent impairment. These included low frustration tolerance and pathognomonic severe behaviors. The clinically optimized screener demonstrated very good sensitively (87%) and specificity (81%) in regard to concurrent irritability‐related DSM disorders. Modeling of the MAPS‐TL‐Youth‐SR yielded similar results.ConclusionCharacterizing the normal: abnormal spectrum of irritability in preadolescence advances application of Research Domain Criteria methods to this developmental period. This foundational work yielded two developmentally specified tools for irritability characterization in preadolescence: a nuanced dimensional scale to precisely characterize the full normal‐abnormal irritability spectrum, and a pragmatic, clinically optimized screener suitable for real world use. Future application in mechanistic and clinical studies will be important for establishing validity and incremental utility.
Model resolution‐based deconvolution for improved quantitative susceptibility mapping
Authors: Mathew Raji Susan , Paluru Naveen , Yalavarthy Phaneendra K. 
Published: October 2023

AbstractQuantitative susceptibility mapping (QSM) utilizes the relationship between the measured local field and the unknown susceptibility map to perform dipole deconvolution. The aim of this work is to introduce and systematically evaluate the model resolution‐based deconvolution for improved estimation of the susceptibility map obtained using the thresholded k‐space division (TKD). A two‐step approach has been proposed, wherein the first step involves the TKD susceptibility map computation and the second step involves the correction of this susceptibility map using the model‐resolution matrix. The TKD‐estimated susceptibility map can be expressed as the weighted average of the true susceptibility map, where the weights are determined by the rows of the model‐resolution matrix, and hence a deconvolution of the TKD susceptibility map using the model‐resolution matrix yields a better approximation to the true susceptibility map. The model resolution‐based deconvolution is realized using closed‐form, iterative, and sparsity‐regularized implementations. The proposed approach was compared with L2 regularization, TKD, rescaled TKD in superfast dipole inversion, the modulated closed‐form method, and iterative dipole inversion, as well as sparsity‐regularized dipole inversion. It was observed that the proposed approach showed a substantial reduction in the streaking artifacts across 94 test volumes considered in this study. The proposed approach also showed better error reduction and edge preservation compared with other approaches. The proposed model resolution‐based deconvolution compensates for the truncation of zero coefficients in the dipole kernel at the magic angle and hence provides a closer approximation to the true susceptibility map compared with other direct methods.
Machine‐learning‐based asymptotic homogenisation and localisation considering boundary layer effects
Authors: Pan Xiwei , Zhou Zhengcheng , Ma Chuang , Li Shaoshuai , Zhu Yichao 
Published: October 2023

AbstractAsymptotic homogenisation offers a way to efficiently analyse the mechanical behaviour of multiscale configurations. But near a multiscale boundary, the homogenisation strategy should be modified, as the underlying periodicity assumption breaks down there. In this article, we introduce a machine‐learning‐based asymptotic homogenisation and localisation scheme to formulate such boundary layer effects. To this end, we define a set of boundary layer cells, where external loading conditions are imposed on one side of the cell, and matching conditions with the interior periodic cells are imposed on the opposite side. The formulation is also extended to cover situations where the multi‐scale structure is not fully periodic, but spatially varying. Implied from the asymptotic results, neural networks can be trained to memorise the interrelationship between key local quantities, such as the magnitude of the local maximum von Mises stress, and the local mechanical and geometric features. Equipped with the trained neural networks, the online calculation for key (boundary‐localised) quantities of interest under arbitrary loading conditions is expected to be accelerated substantially. Numerical examples are further presented to show the reliability of the proposed work for boundary stress prediction.
Stochastic maximum principle for moving average control system
Authors: Li Yuhang , Han Yuecai , Gao Yanwei 
Published: October 2023

AbstractIn this paper, we consider the stochastic optimal control problem for moving average control system. The corresponding moving average stochastic differential equation is a kind of integral differential equations. We prove the existence and uniqueness of the solution of the moving average stochastic differential equations. We obtain the stochastic maximum principle of the moving average optimal control system by introducing a kind of generalized anticipated backward stochastic differential equations. We prove the existence and uniqueness of the solution of this adjoint equation, which is singular at 0. As an application, the linear quadratic moving average control problem is investigated to illustrate the main results.
Characteristics of the Frustrated Lewis Pairs (FLPs) on the Surface of Albite and the Corresponding Mechanism of H2 Activation
Authors: Zhou Yannan , Luo Xuegang 
Published: October 2023

AbstractThe characteristics of frustrated Lewis pairs (FLPs) on albite surfaces were analyzed with density functional theory, and the reaction mechanism for H2 activation by the FLPs was studied. The results show that albite is an ideal substrate material with FLPs, and its (001) and (010) surfaces have the typical characteristics of FLPs. In the case of H2 activation, the interaction between the HOMO of H2 and the SOMO of the Lewis base and the electron acceptance characteristics of the Lewis acid are the key factors. In fact, the activation energy of H2 is the required activation energy from the ground state to the excited state, and once the excited state is produced, the dissociative adsorption of H2 will occur directly. This study provides a new ideas and a reference for research on the construction of novel solid FLPs catalysts using ultramicro channel materials.
A Theobromine Derivative with Anticancer Properties Targeting VEGFR‐2: Semisynthesis, in silico and in vitro Studies
Authors: Eissa Ibrahim H. , Yousef Reda G. , Elkady Hazem , Elkaeed Eslam B. , Alsfouk Aisha A. , Husein Dalal Z. , Ibrahim Ibrahim M. , Radwan Mohamed M. , Metwaly Ahmed M. 
Published: October 2023

AbstractA computer‐assisted drug design (CADD) approach was utilized to design a new acetamido‐N‐(para‐fluorophenyl)benzamide) derivative of the naturally occurring alkaloid, theobromine, (T‐1‐APFPB), following the pharmacophoric features of VEGFR‐2 inhibitors. The stability and reactivity of T‐1‐AFPB were assessed through density functional theory (DFT) calculations. Molecular docking assessments showed T‐1‐AFPB’s potential to bind with and inhibit VEGFR‐2. The precise binding of T‐1‐AFPB against VEGFR‐2 with optimal energy was further confirmed through several molecular dynamics (MD) simulations, PLIP, MM‐GBSA, and PCA studies. Then, T‐1‐AFPB (4‐(2‐(3,7‐Dimethyl‐2,6‐dioxo‐2,3,6,7‐tetrahydro‐1H‐purin‐1‐yl)acetamido)‐N‐(4‐fluorophenyl)benzamide) was semi‐synthesized and the in vitro assays showed its potential to inhibit VEGFR‐2 with an IC50 value of 69 nM (sorafenib's IC50 was 56 nM) and to inhibit the growth of HepG2 and MCF‐7 cancer cell lines with IC50 values of 2.24±0.02 and 3.26±0.02 μM, respectively. Moreover, T‐1‐AFPB displayed very high selectivity indices against normal Vero cell lines. Furthermore, T‐1‐AFPB induced early (from 0.72 to 19.12) and late (from 0.13 to 6.37) apoptosis in HepG2 cell lines. In conclusion, the combined computational and experimental approaches demonstrated the efficacy and safety of T‐1‐APFPB providing it as a promising lead VEGFR‐2 inhibitor for further development aiming at cancer therapy.
The effect of trunk‐stabilizing muscle training in women with stress urinary incontinence: A randomized controlled trial
Authors: Fani Maedeh , Chitsaz Navid , Goharpey Shahin , Salehi Reza , Shahali Shadab , Zahednejad Shahla 
Published: October 2023

AbstractIntroductionThere is little evidence regarding the effect of trunk‐stabilizing muscle training on the improvement of stress urinary incontinence (SUI) symptoms.ObjectiveTo investigate the effect of trunk‐stabilizing muscle training on transabdominal ultrasonography (TAUS) and clinical urological indices, and on the quality of life (QoL) in women with SUI.DesignRandomized controlled trial.SettingA university hospital.ParticipantsForty‐six women with SUI, ages 20–55 years, were randomly assigned to an experimental (n = 23) and control group (n = 23).InterventionsThe experimental group performed trunk‐stabilization exercises according to the Sapsford protocol, whereas the control group performed pelvic floor muscle (PFM) exercises for 8 weeks.Main Outcome MeasuresThe primary outcome measure was bladder base displacement (BBD), assessed by TAUS during PFM contraction (PFMC), Valsalva, and abdominal curl. The secondary outcome measures were PFM strength, the severity of urinary incontinence (UI), voiding diary, and QoL, assessed by the Modified Oxford Grading System, the severity index, frequency chart, and lower urinary tract symptoms‐QoL questionnaire, respectively. All variables were assessed at baseline and after 8 weeks of intervention.ResultsThe interaction of group and time was not significant for BBD during PFMC (p = .98), Valsalva (p = .28), abdominal curl (p = .34), and secondary variables (p > .05). The main effect of time was significant in both groups for BBD during PFMC, PFM strength, the severity of UI, voiding diary, and QoL (p < .001), with effect size (d) of 0.30, 0.80, 2.05, 1.07, and 1.03 in the control; and 0.49, 0.52, 1.75, 0.66, and 0.88 in the experimental group, respectively. The main effect of the group was not significant for BBD during PFMC (p = .68), Valsalva (p = .22), abdominal curl (p = .53), and secondary variables (p > .05).ConclusionsTrunk‐stabilizing muscle training and PFM exercise are equally effective in the improvement of PFM function, UI symptoms, and QoL in women with SUI. Both methods can be used interchangeably by physical therapists.
Natural language processing for knowledge discovery and information extraction from energetics corpora
Authors: VanGessel Francis G. , Perry Efrem , Mohan Salil , Barham Oliver M. , Cavolowsky Mark 
Published: October 2023

AbstractWe present a demonstration of the utility of Natural Language Processing (NLP) for aiding research into energetic materials and associated systems. The NLP method enables machine understanding of textual data, offering an automated route to knowledge discovery and information extraction from energetics text. We apply three established unsupervised NLP models: Latent Dirichlet Allocation, Word2Vec, and the Transformer to a large curated dataset of energetics‐related scientific articles. We demonstrate that each NLP algorithm is capable of identifying energetic topics and concepts, generating a language model which aligns with Subject Matter Expert knowledge. Furthermore, we present a document classification pipeline for energetics text. Our classification pipeline achieves 59–76 % accuracy depending on the NLP model used, with the highest performing Transformer model rivaling inter‐annotator agreement metrics. The NLP approaches studied in this work can identify concepts germane to energetics and therefore hold promise as a tool for accelerating energetics research efforts and energetics material development.
Synthesis, Characterization, Thermal Stability, and Kinetic Degradation of Cellulose p‐Halide Benzoates in an Ionic Liquid 1‐Butyl‐3‐methylimidazolium Chloride
Authors: El Hamdaoui Lahcen , El Marouani Maryam , El Hamidi Adnane , Kacimi Mohamed , El Moussaouiti Mohammed 
Published: October 2023

AbstractCellulose p‐halide benzoates (C‐p‐HB) were synthesized by reacting microcrystalline cellulose (MCC) with p‐halide benzoyl chloride (p‐HBCl) namely; the p‐Iodobenzoyl chloride (p‐IBCl), p‐Bromobenzyl chloride (p‐BBCl), and p‐Nitrobenzoyl chloride( p‐NBCl) in ionic liquid 1‐butyl‐3‐methylimidazolium chloride [Bmim](Cl) at 60 °C for 2 h in the presence of 4‐dimethylaminopyridine (DMAP) as a base. The synthetic products were characterized through infrared spectrometry (FT‐IR), nuclear magnetic resonance (NMR) spectroscopy, XRD, and scanning electron microscopy (SEM). Then, the effects of p‐halide benzoate groups on the thermal degradation of C‐p‐HB esters with DS≈1 were investigated using thermogravimetric analysis under an inert atmosphere from room temperature to 600 °C at a heating rate of 5 °C/min. The DSC analysis was used to determine the glass temperature and heat of the reaction of C‐p‐HB esters. The results indicated that the C‐p‐HB was successfully synthesized in [Bmim](Cl) with a DS≈1. The kinetic parameters were determined by the Coats‐Redfern (CR) method. The corresponding kinetic parameters of the main degradation stages were also determined. The thermal stability of MCC was remarkably decreased through esterification with p‐HBCl. The Criado method was used to determine the most probable degradation functions. Thus, reaction orders F2 and F3 were most probably the functions that describe the degradation of C‐p‐HB.
Copper‐based MetalOrganic Frameworks as Heterogeneous Catalysts for Cross‐Dehydrogenative Coupling Reaction
Authors: Karthik Veerappan , Lalthazuala Rokhum Samuel , Dhakshinamoorthy Amarajothi 
Published: October 2023

AbstractIn the present work, Cu‐based metal‐organic framework (MOF), Cu‐BDC is synthesized, characterized by powder X‐ray diffraction (XRD), infrared (IR) spectroscopy and scanning electron microscopic (SEM) techniques. After confirming the formation of Cu‐based MOFs (Cu‐BDC), the catalytic performance of Cu‐BDC is studied in the cross dehydrogenative coupling between 2‐oxindole and malononitrile using dimethylformamide (DMF) as solvent under air atmosphere at 80 °C to afford 98 % yield of the desired product. Further, catalyst reusability is also studied and observing no significant decrease up to third recycles. Cu‐BDC is also active in promoting the coupling between 2‐oxindole derivatives with malononitrile under identical conditions with higher yields of the expected product. A suitable mechanism is also proposed for this transformation.
Cebranopadol: An Assessment for Its Biased Activation Potential at the Mu Opioid Receptor by DFT, Molecular Docking and Molecular Dynamic Simulation Studies
Authors: Sanam Mehar , Ashraf Sajda , Saeed Maria , Khalid Asaad , Abdalla Ashraf N. , Qureshi Urooj , Ul‐Haq Zaheer 
Published: October 2023

AbstractCocaine use disorder is a psychiatric condition affecting millions of people worldwide. Up till now, there are no FDA approved medications reported against this disorder. Previous pharmacological studies suggested that, simultaneously targeting all types of opioid receptors, some agonistically while others antagonistically have been proven a much useful strategy for the treatment of cocaine addiction. Recent evidence indicated that a novel agonist cebranopadol has a high binding affinity towards Nociceptin opioid receptor (NOP) and Mu opioid receptor (MOP), and partial affinity with Kappa opioid receptor (KOP) and Delta opioid receptor (DOP). Interestingly, in vivo studies revealed that cebranopadol blocked the cocaine seeking in animal models. In the present study, quantum chemical calculations were performed to calculate various thermodynamic parameters of cebranopadol using density functional theory. Flexible docking was performed to rationalize the molecular basis of cis and trans isomers of cebranopadol. Further, the atomistic description of activation mechanism of MOP receptor by cebranopadol investigated by sub‐microsecond timescale molecular dynamic (MD) simulation. Our results revealed that the operating mode of the activation switch composed of Trp2936.48 and Asn3287.45 residues, was accountable for down‐ and up‐regulation, respectively, of the β‐arrestin signaling. This particular conformational change in turn affected the G‐protein‐biased activation of MOP receptor. Cebranopadol stabilized the Asn3287.45 by mediating halogen bond formation. According to best of our knowledge, this is the first mechanistic study of cebranopadol with MOP receptor using the quantum mechanical calculations and MD simulations to explain the inhibition of cocaine addiction.
Synthesis of Nitrogen‐Doped Carbon Quantum Dot (N‐CQDs) for Cyanide Detection
Authors: Guo Hongyan , Wang Shu , Duan Lian , Sun Yue , Chen Shuwei 
Published: October 2023

AbstractSelective and sensitive detection of Cyanide (CN−) is critical essential due to it is one of the most lethal chemicals and threat to human health. In this study, nitrogen‐doped carbon quantum dots (N‐CQDs) were synthesized by one‐step hydrothermal method using 4‐aminosalicylic acid and tartaric acid as raw materials. The prepared N‐CQDs were spherical particles with good water solubility and uniform particle size distribution, the optimal excitation and emission wavelengths of N‐CQDs were 495 nm and 514 nm, respectively. Based on the selective fluorescence quenching effect between CN− and N‐CQDs, achieving accurate and rapid detection of CN−. Fluorescence quantum yield (PLQY) of N‐CQDs is 39 %, and the other competing anions showed little or no interference to CN−. For highly sensitivity detections of N‐CQDs under optimal conditions, the fluorescence quenching degree was linearly correlated with the CN− concentration in the range of 0–100 μM (R2=0.9929).