Browse Articles

Instrumental distortions in quantum optimal control

Quantum optimal control methods, such as gradient ascent pulse engineering (GRAPE), are used for precise manipulation of quantum states. Many of those methods were pioneered in magnetic resonance spectroscopy, where instrumental distortions are often negligible. However, that is not the case elsewhere: the usual jumble of cables, resonators, modulators, splitters, amplifiers, and filters can and would distort control signals. Those distortions may be non-linear; their inverse functions may be ill-defined and unstable; they may even vary from one day to the next and across the sample. Here we introduce the response-aware gradient ascent pulse engineering framework, which accounts for any cascade of differentiable distortions within the GRAPE optimization loop, does not require filter function inversion, and produces control sequences that are resilient to user-specified distortion cascades with user-specified parameter ensembles. The framework is implemented into the optimal control module supplied with versions 2.10 and later of the open-source Spinach library; the user needs to provide function handles returning the actions by the distortions and, optionally, parameter ensembles for those actions.

Expression of Concern: General sensitization of melanoma cells for TRAIL-induced apoptosis by the potassium channel inhibitor TRAM-34 depends on release of SMAC

Suicide risk prediction for Korean adolescents based on machine learning

Terahertz wave induces the structural and functional changes in voltage-gated calcium channel Cav1.1: A molecular dynamics study

Terahertz waves, owing to the special feature of inducing resonance with numerous biomolecules, thus affecting biological activities, have become a novel and promising biological technology. Recently, the effect of terahertz waves on neuroscience via ion channel proteins on the cell membrane has received more attention. A cell membrane model with the voltage-gated calcium channel Cav1.1 embedded was constructed. The vibrational spectra of TIP3P molecules and carboxyl and carbonyl groups in the selectivity filter region (13.4, 48.7, and 53.2 THz) were calculated. The change in ion channel pore radius distribution and secondary structures of Cav1.1 triggered by external terahertz electromagnetic fields are measured. The umbrella sampling method is carried out to assess the functional changes of Cav1.1 via potential of mean force profiles of Ca2+ permeation. The results showed that Cav1.1 has highly frequency specificity, emphasizing the importance of terahertz resonance with biomolecules in terahertz-related neuroscience research.

A hybrid power load forecasting model using BiStacking and TCN-GRU

Accurate power load forecasting helps reduce energy waste and improve grid stability. This paper proposes a hybrid forecasting model, BiStacking+TCN-GRU, which leverages both ensemble learning and deep learning techniques. The model first applies the Pearson correlation coefficient (PCC) to select features highly correlated with the power load. Then, BiStacking is used for preliminary predictions, followed by a temporal convolutional network (TCN) enhanced by a gated recurrent unit (GRU) to produce the final predictions. The experimental validation based on Panama’s 2020 electricity load data demonstrated the effectiveness of the model, with the model achieving an RMSE of 29.1213 and an MAE of 22.5206, respectively, with an R² of 0.9719. These results highlight the model’s superior performance in short-term load forecasting, demonstrating its strong practical applicability and theoretical contributions.

Interaction effects between serum 25(OH)D and CRP status on cancer related mortality in adult cancer survivors

Photolysis of the peptide bond at 193 and 222 nm

Ultraviolet (UV) light is a well-established tool for fragmenting peptides in vacuum. This study investigates the fragmentation of peptides using 193 and 222 nm light in aqueous solution. Changes in the absorption spectra of solutions of the model dipeptide glycylglycine are monitored using a combination of real-time in situ transmission measurements and UV–Vis spectroscopy to report peptide bond scission following UV irradiation. Irradiation by a broadband ultraviolet light source flattens the absorbance peak centered near 193 nm, indicating cleavage of peptide bonds. Irradiation with low-intensity, monochromatic 193 and 222 nm light enabled measurements of the single-photon quantum yield of peptide bond scission, found to be (1.50 ± 0.12)% at 193 nm and (0.16 ± 0.03)% at 222 nm. These findings indicate that peptides may be fragmented in solution prior to emission into a mass spectrometer for new types of single-molecule analyses. The susceptibility of peptide bonds to ultraviolet radiation also suggests limited lifetimes for peptides on the early Earth’s surface, which are relevant to theories of the origins-of-life, and suggests a role for protein damage in explanations of the germicidal effect of 222 nm light exposure.

Cross-cultural adaptation and psychometric evaluation of the urdu version of the morisky, greene, and levine medication adherence scale (MGLS-4) for major depressive disorder patients

In Pakistan, Major depressive disorder (MDD) contributes significantly to the mental health burden. It is crucial to understand patients’ medication adherence status for developing a strategy for improving adherence and treatment outcomes. Therefore, a valid and reliable tool in the local Urdu language is required. The Morisky, Greene, and Levine Medication Adherence Scale (MGLS-4) is a reliable, valid and straightforward instrument to assess medication-taking behavior. The valid and reliable Urdu translation of MGLS-4 can fill this gap within the local context. Therefore, the present study aims to validate the Urdu Morisky, Green and Levine Adherence Scale (UMGLS-4) for MDD patients. This was a quantitative, cross-sectional validation study for Pakistani MDD patients. Reliability was measured using Cronbach’s α and for test-retest reliability intraclass correlation coefficient (ICC) was calculated. Validity was assessed through face validity, content validity, construct validity, and convergent validity with the Drug Attitude Inventory (DAI-10). Descriptive and inferential statistical analyses were carried out to demonstrate adherence level and statistical significance, respectively. Linear regression was applied to find the association between the UGMLS-4 score and demographic characteristics. The UMGLS-4 demonstrated high reliability (Cronbach’s α = 0.829) and a significant strong ICC (x = 0.601, p < 0.01) was detected. Exploratory factor analysis (EFA) revealed a single-factor structure explaining 66.084% of the variance. Confirmatory factor analysis (CFA) confirmed good model fit (GFI = 0.950, AGFI = 0.920, NFI = 0.930, RMSEA = 0.050, SRMSR = 0.055). Medication adherence was observed to be high in 39.1% of patients, moderate in 28.6%, and poor in 32.3%. Significant associations were found between adherence scores and gender, educational attainment, and occupational status (p < 0.005) with education predicting adherence (B = 0.301, p < 0.000), indicating the scale’s robustness in detecting adherence variations among Urdu-speaking MDD patients. The UMGLS-4 is a reliable and valid tool for assessing medication adherence in Pakistani MDD patients, effectively capturing adherence variations across demographic variables.

Treatment modalities for fever duration in children with Mycoplasma pneumoniae pneumonia

Photoelectron spectrum of isothiocyanic acid, HNCS: Theory and experiment

We present an experimental and computational study of the photoelectron spectrum of the astrochemical molecule isothiocyanic acid, HNCS. The spectrum is recorded up to a binding energy of 23 eV, and the vibrationally resolved bands of the cationic ground state (X̃+2Π) and the lowest excited cationic states (Ã+2A″, B̃+2A′, and 32A″) are reported. The spectrum exhibits a complex and rich vibronic structure, which was analyzed using advanced first-principles methodologies. The equilibrium geometries and the potential energy surfaces of the neutral and cationic ground state as well as of the lowest cationic excited states were computed using post-Hartree–Fock configuration interaction methods. For the photoionization populating the linear X̃+2Π state of HNCS+, an adiabatic ionization energy of 9.918 ± 0.008 eV is determined, which agrees well with our calculated value of 9.921 eV. For an accurate calculation of ionization energies of sulfur-containing molecules, previous explicitly correlated computational schemes were revised as tight d functions need to be included. The lowest photoelectron band is subject to Renner–Teller splitting and spin–orbit splitting and was analyzed using a perturbative approach. The bands corresponding to transitions populating the Ã+2A″ and B̃+2A′ cationic states show vibrationally resolved progressions that were also assigned, leading to adiabatic ionization energies of 13.361 ± 0.012 and 13.555 ± 0.012 eV. This work highlights the complex vibronic structure of the HNCS cation, and the data may help identify HNCS+ in astrophysical media.

Risk factors for hypotony after transconjunctival sutureless vitrectomy

Purpose To identify risk factors for unexpected hypotony after transconjunctival sutureless vitrectomy (TSV). Methods In this retrospective observational study, we defined postoperative hypotony as intraocular pressure (IOP) < 6 mmHg on the day after TSV and performed multivariate analysis after dividing patients into hypotony and non-hypotony groups. Peripheral vitrectomy with scleral compression was performed for all patients and completed with normal IOP and no sutures. Results Eight-hundred and forty eyes of 748 consecutive patients who underwent 25-G or 27-G TSV were included. Postoperative hypotony occurred in 139 eyes (16.5%) and was associated with longer axial length (AL) (odds ratio [OR], 0.86; P = 0.001) and no tamponade usage (OR, 0.50; P = 0.001). Postoperative complications occurred more frequently in the hypotony group than in the non-hypotony group (51.1% vs. 11.3%, P < 0.001), especially choroidal fold (47.5%) and hypotony maculopathy (2.2%). On dividing patients without tamponade into 3 AL-based groups, the ≥26-mm group had significantly higher hypotony incidence than the 23–26-mm group (33.3% vs. 18.4%; P = 0.024). Conclusion Longer AL and no tamponade usage influenced hypotony post-TSV. In patients with these factors, especially with AL ≥ 26 mm, surgeons may aggressively consider suturing sclerotomy to minimize hypotony-related complications.

Assessing the content and quality of GI bleeding information on Bilibili, TikTok, and YouTube: a cross-sectional study

Abstract Gastrointestinal (GI) bleeding is a significant clinical issue that is commonly discussed on social media platforms. Despite the widespread availability of health information videos, the quality and comprehensiveness of these videos vary greatly, posing potential risks to public health. This study evaluates the content and quality of GI bleeding-related videos on TikTok, Bilibili, and YouTube. A total of 300 GI bleeding-related videos were collected and analyzed from TikTok, Bilibili, and YouTube. The videos were categorized based on the uploader’s background (health professionals vs. non-health professionals). Key metrics such as likes, comments, video duration, and quality scores (GQS, JAMA, and modified DISCERN) were compared. Simultaneously, the content of the videos was analyzed across six aspects: definition, symptoms, risk factors, tests, treatment, and outcomes. A total of 300 GI bleeding-related videos were analyzed, with 196 (65.3%) uploaded by health professionals and 104 (34.7%) by non-health professionals. TikTok videos received significantly more likes and comments but were shorter in duration compared to those on Bilibili and YouTube (p < 0.05). The overall quality and reliability of the videos were relatively low, with median DISCERN and GQS scores of 2 (IQR: 2–3) and 3 (IQR: 2–3), respectively. Videos from health professionals exhibited higher reliability and quality, with median DISCERN scores of 3 (IQR: 3–4) and GQS scores of 3 (IQR: 3–4). The overall quality and comprehensiveness of GI bleeding-related videos on social media platforms are unsatisfactory, with many low-quality videos still prevalent. Although videos from health professionals score higher in quality and reliability, their content comprehensiveness is not significantly better than those from non-health professionals. Efforts should be intensified to improve the content and quality of GI bleeding videos, raise public awareness, and promote patient self-management.

Probing exciton diffusion dynamics in photosynthetic supercomplexes via exciton–exciton annihilation

Photosynthesis converts solar energy into chemical energy through coordinated energy transfer between light-harvesting complexes and reaction centers (RCs). Understanding exciton motion, particularly the exciton diffusion length, is essential for optimizing energy efficiency in photosystems. In this work, we combine intensity-cycling transient absorption spectroscopy with kinetic Monte Carlo (kMC) simulation to investigate exciton motion in the C2S2 photosystem II supercomplex of spinach. Using exciton–exciton annihilation, revealed in the fifth-order response, we experimentally estimate an exciton diffusion length of 10.9 nm based on a 3D normal diffusion model, suggesting the ability of excitons to traverse the supercomplex. However, kMC simulations reveal that exciton motion is sub-diffusive because of spatial constraints and the strong RC traps. An anomalous diffusion model analysis of the experimental data yields a diffusion length of 9.7 nm, while the simulated diffusion length is 7.4 nm. The variable exciton residence time across subunits, partly influenced by their connectivity to the trap, indicates inhomogeneous annihilation probability and suggests how plants balance efficient light harvesting with photoprotection. We also explore the influence of specific assumptions in the annihilation simulation, which are challenging to access in more complex environments, such as the thylakoid membrane. Our study provides a framework for studying exciton dynamics using exciton–exciton annihilation, which can be extended to understand the light-harvesting efficiencies of larger, more complex photosynthetic assemblies.

Eco-products value realization and eco-industry design of afforestation in the Karst Desertification Control

Karst desertification (KD) severely restricts rural development in China’s karst regions. To ensure both ecological security and economic sustainability, afforestation is essential for karst desertification control (KDC). This paper utilizes scientific approaches, including Ecological Product (EP) value accounting (which evaluates the value of ecosystem - provided products and services for humans) and data statistical analysis, to explore the functions of afforestation in EP distribution, value realization, and Ecological Industry (EI) formation. The study reveals several key findings. (1) In the three study areas, afforestation significantly impacts the regulation of service product values. For instance, in the Shibing area, Horsetail pine is the main EP supplier; in the langyashan study area, it is cypress; and in the Zunhua study area, oil pine. (2) In the southern karst (exemplified by the Shibing study area), EP values are influenced by factors like stand height, diameter at breast height, altitude, organic carbon, and soil total nitrogen. In the northern karst (using langyashan study area and Zunhua study areas as examples), soil total nitrogen, organic carbon, and porosity are the main determinants. (3) With decreasing altitude, industrial distribution shifts from an ecological - forest - based industry to one with co - existing ecological and economic forests, and finally to an economic - forest - based industry. Rational selection and breeding of economic forest species aid in creating ecolabel brands. This small - watershed - scale analysis improves the accuracy of assessing ecological and economic development in karst areas, providing a scientific basis for decision - making to strengthen ecological restoration and enhance people’s well - being.

Exploring the active ingredients of Banzhilian and its mechanism of action on diabetic Gastric cancer based on network pharmacology

Deciphering ultrafast structural dynamics of the red Kaede chromophore in solution and a photoconvertible fluorescent protein

Photoconvertible fluorescent proteins (pcFPs) have enabled exquisite images of cellular structures due to their genetic encodability and red-shifted emission with high brightness, hence receiving increased traction in the field. However, the red form of Kaede-like pcFPs after photoconversion remains underexplored. We implemented ultrafast electronic and vibrational spectroscopies on the red Kaede chromophore in solution vs the protein pocket of the least-evolved ancestor (LEA, a Kaede-like green-to-red pcFP) to gain crucial insights into the photophysical processes of the chromophore. The measured fluorescence quantum yield (FQY) values were correlated with ultrafast dynamics to reveal that hydrogen-bonding interactions with the solvent can quench the excited-state Kaede in solution. A viscosity-dependent sub-ps decay indicates nonradiative relaxation involving swift chromophore conformational motions. Femtosecond transient absorption and stimulated Raman spectroscopy (FSRS) reveal an additional ∼1 ps decay of the photoconverted red form of LEA that is absent in green LEA before photoconversion. Transient structural dynamics from FSRS elucidate this decay to involve the phenolate and imidazolinone ring twists that are implicated during cis → trans isomerization and on → off photoswitching in phototransformable fluorescent proteins (FPs). Compared to green-emitting species, the FQY of red LEA (∼0.58) and many other red FPs are often reduced, limiting their applications in modern bioimaging techniques. By shining more light on the often overlooked photoconverted form of pcFPs with ultrafast spectroscopies, we envision such essential mechanistic insights to enable a bottom-up approach for rationally improving the brightness of red-emitting LEA and many other controllable bioprobes, including FPs.

Optimizing CMV therapy: Population pharmacokinetics and Monte Carlo simulations for letermovir and maribavir dosage

Purpose This study seeks to reassess and enhance the dosing strategies of letermovir and maribavir for treating cytomegalovirus (CMV) infection, aiming to propose adjustments that could improve therapeutic effectiveness. Methods Pre-existing population pharmacokinetic models were used alongside Monte Carlo simulations to evaluate the dosing strategies of letermovir and maribavir in CMV treatment. The simulations assessed the probability of target attainment for current and alternative dosing regimens, including scenarios with missed doses. Results For letermovir, a loading dose on the first day of treatment initiation appeared more effective than the current strategy without a loading dose. Additionally, in cases of missed doses, doubling the dose upon resumption was more effective than returning to the normal dosage. For maribavir, the current 400mg BID regimen only covers the lower end of the inhibitory concentration 50 range, suggesting a potential benefit from increasing the doses. Simulations indicated that for missed doses, all tested regimens only covered the lower range of inhibitory concentrations, but the current strategy of resuming the normal dosage provided the lowest chances of target attainment. Conclusion Our findings suggest a strong rationale to reconsider and potentially modify the approved dosing guidelines for letermovir and maribavir in CMV treatment. Adjusting dosing regimens, including the use of loading doses and increased doses after missed doses, could enhance treatment outcomes by ensuring higher probabilities of achieving therapeutic targets and better managing missed doses.

Comprehensive analysis of complete chloroplast genome sequence of Morina L.

Flexible graphene/PAM/PVA hydrogel composites with highly dispersed cobalt nanoparticles for enhanced microwave absorption

With the increasing demand for flexible microwave-absorbing materials (MAMs), it is necessary to ensure a continuous network of MAM fillers. However, it is still a great challenge to achieve uniform loading of magnetic nanoparticles because of the uncertain reaction sites of graphene. For this research, we adopted a high-pressure homogenization strategy to realize a uniform distribution of Co nanoparticles on the graphene surface via polyethyleneimine (PEI) modification. Transferring the Co reaction sites from the randomly distributed oxygen functional groups to the uniformly distributed PEI molecules, the homogeneous graphene oxide (GO)/PEI/Co (GP/Co) dispersion ensured to form the uniform reduced graphene oxide (RGO)/PEI/Co (RGP/Co) after reduction. RGP/Co-2 achieved an effective absorption of −51.9 dB in the C band and a microwave absorption bandwidth of 5.84 GHz. In addition, RGP/Co-2 was filled into polyacrylamide/polyvinyl alcohol (PAM/PVA) hydrogel to construct a uniform and continuous network structure, and RGP/Co-2/PAM/PVA flexible MAMs were prepared. The minimum reflection loss (RLmin) is −41.5 dB under the thickness of 2.5 mm and shows excellent mechanical flexibility. In addition, RGP/Co-2/PAM/PVA exhibited excellent sensing performance. This research supplied a new perspective for the development of MAMs in flexible electronics.

How does the farmland management rights mortgage loan affect food security: Based on the evidence of major grain producing areas in China

The people are the foundation of the nation, and grain is vital for their survival. Food security is crucial for national stability and well-being. This study utilizes panel data from 1,234 counties in China’s primary grain-producing regions, covering the years 2010 to 2021, to conduct a theoretical analysis and empirical examination of the impact of farmland management rights mortgage loans (FMRML) on food security, employing a difference-in-differences (DID) model. The empirical results indicate that the pilot policy significantly enhances food security in major grain-producing areas. Moreover, the conclusions remain robust following parallel trends and placebo tests. Mechanism analysis reveals that the policy can promote food security by increasing rural mechanization and boosting financial support in rural areas. Heterogeneity analysis demonstrates that factors such as regional resource endowments, economic development levels, and farmland tenure systems can lead to varying effects of the policy on food security. This research provides valuable references and insights for global practices aimed at enhancing food security through policies enabling the mortgage of farmland management rights.