Search Results (501)

Background/Objectives: Understanding the stabilization mechanisms of amino acid conformations in different solvent environments is crucial for elucidating biomolecular interactions and crystallization processes. This study presents a comprehensive computational investigation of glycine, the simplest amino acid, in both its canonical and zwitterionic forms when interacting with dimethyl sulfoxide (DMSO) molecules. Methods: Using density functional theory (DFT) calculations at the B3LYP/6-311++G(d,p) level with empirical dispersion corrections, we examined the conformational landscape of glycine–DMSO clusters with one and two DMSO molecules, as well as implicit solvent calculations, and compared them with analogous water clusters. Results: Our results demonstrate that while a single water molecule is insufficient to stabilize the zwitterionic form of glycine, one DMSO molecule successfully stabilizes this form through specific interactions between the S=O and the methyl groups of DMSO and the NH₃⁺ and the oxoanion group of zwitterionic glycine, respectively. Topological analysis of the electron density using QTAIM and NCI methods reveals the nature of these interactions. When comparing the relative stability between canonical and zwitterionic forms, we found that two DMSO molecules significantly reduce the energy gap to approximately 12 kJ mol⁻¹, suggesting that increasing DMSO coordination could potentially invert this stability. Implicit solvent calculations indicate that in pure DMSO medium, the zwitterionic form becomes more stable below 150 K, while remaining less stable at room temperature, contrasting with aqueous environments where the zwitterionic form predominates. Conclusions: These findings provide valuable insights into DMSO’s unique role in biomolecular stabilization and have implications for protein crystallization protocols where DMSO is commonly used as a co-solvent. Full article

Background: Artificial intelligence (AI) and robotics are increasingly pivotal for reducing carbon emissions in supply chain management (SCM); however, research exploring their combined potential from a sustainability perspective remains fragmented. This study aims to systematically map the research landscape and synthesize evidence on the applications, benefits, and challenges. Methods: A systematic scoping review was conducted on 23 peer-reviewed studies from the Scopus database, published between 2013 and 2024. Data were systematically extracted and analyzed for publication trends, application domains (e.g., transportation, warehousing), specific AI and robotic technologies, emissions reduction strategies, and implementation challenges. Results: The analysis reveals that AI-driven logistics optimization is the most frequently reported strategy for reducing transportation emissions. At the same time, robotic automation is commonly associated with improved energy efficiency in warehousing. Despite these benefits, the reviewed literature consistently identifies significant barriers, including the high energy demands of AI computation and complexities in data integration. Conclusions: This review confirms the transformative potential of AI and robotics for developing low-carbon supply chains. An evidence-based framework is proposed to guide practical implementation and identify critical gaps, such as the need for standardized validation benchmarks, to direct future research and accelerate the transition to sustainable SCM. Full article

Background: Antibacterial resistance (ABR) poses a major challenge to global health, with methicillin-resistant Staphylococcus aureus (MRSA) being one of the prominent multidrug-resistant strains. MRSA has developed resistance through the expression of Penicillin-Binding Protein 2a (PBP2a), a key transpeptidase enzyme involved in bacterial cell wall biosynthesis. Objectives: The objective was to design and characterize a novel small-molecule inhibitor targeting PBP2a as a strategy to combat MRSA. Methods: We synthesized a new indole triazole conjugate (ITC) using eco-friendly and click chemistry approaches. In vitro antibacterial tests were performed against a panel of strains to evaluate the ITC antibacterial potential. Further, a series of in silico evaluations like molecular docking, MD simulations, free energy landscape (FEL), and principal component analysis (PCA) using the crystal structure of PBP2a (PDB ID: 4CJN), in order to predict the mechanism of action, binding mode, structural stability, and energetic profile of the 4CJN-ITC complex. Results: The compound ITC exhibited noteworthy antibacterial activity, which effectively inhibited the selected strains. Binding score and energy calculations demonstrated high affinity of ITC for the allosteric site of PBP2a and significant interactions responsible for complex stability during MD simulations. Further, FEL and PCA provided insights into the conformational behavior of ITC. These results gave the structural clues for the inhibitory action of ITC on the PBP2a. Conclusions: The integrated in vitro and in silico studies corroborate the potential of ITC as a promising developmental lead targeting PBP2a in MRSA. This study demonstrates the potential usage of rational drug design approaches in addressing therapeutic needs related to ABR. Full article

The intersection of green finance and artificial intelligence (AI) represents a rapidly emerging and high-impact research domain with the potential to reshape sustainable economic systems. This study presents a comprehensive bibliometric and network analysis aimed at mapping the scientific landscape, identifying research hotspots, and highlighting methodological trends at this nexus. A dataset of 268 peer-reviewed publications (2014–June 2025) was retrieved from the Web of Science Core Collection, filtered by the Business Economics category. Analytical techniques employed include Bibliometrix in R, VOSviewer, and science mapping tools such as thematic mapping, trend topic analysis, co-citation networks, and co-occurrence clustering. Results indicate an annual growth rate of 53.31%, with China leading in both productivity and impact, followed by Vietnam and the United Kingdom. The most prolific affiliations and authors, primarily based in China, underscore a concentrated regional research output. The most relevant journals include Energy Economics and Finance Research Letters. Network visualizations identified 17 clusters, with focused analysis on the top three: (1) Emission, Health, and Environmental Risk, (2) Institutional and Technological Infrastructure, and (3) Green Innovation and Sustainable Urban Development. The methodological landscape is equally diverse, with top techniques including blockchain technology, large language models, convolutional neural networks, sentiment analysis, and structural equation modeling, demonstrating a blend of traditional econometrics and advanced AI. This study not only uncovers intellectual structures and thematic evolution but also identifies underdeveloped areas and proposes future research directions. These include dynamic topic modeling, regional case studies, and ethical frameworks for AI in sustainable finance. The findings provide a strategic foundation for advancing interdisciplinary collaboration and policy innovation in green AI–finance ecosystems. Full article

The valence-shell electronic state spectroscopy of β-butyrolactone (CH₃CHCH₂CO₂) is comprehensively investigated by employing experimental and theoretical methods. We report a novel vacuum ultraviolet (VUV) absorption spectrum in the photon wavelength range from 115 to 320 nm (3.9–10.8 eV), together with ab initio quantum chemical calculations at the time-dependent density functional (TD-DFT) level of theory. The dominant electronic excitations are assigned to mixed valence-Rydberg and Rydberg transitions. The fine structure in the CH₃CHCH₂CO₂ photoabsorption spectrum has been assigned to C=O stretching, $v_7^{\prime }\left(a\right)$, CH₂ wagging, $v_{14}^{\prime }\left(a\right)$, C–O stretching, $v_{22}^{\prime }\left(a\right)$, and C=O bending, $v_{26}^{\prime }\left(a\right)$ modes. Photolysis lifetimes in the Earth’s atmosphere from 0 km up to 50 km altitude have been estimated, showing to be a non-relevant sink mechanism compared to reactions with the ^•OH radical. The nuclear dynamics along the C=O and C–C–C coordinates have been investigated at the TD-DFT level of theory, where, upon electronic excitation, the potential energy curves show important carbonyl bond breaking and ring opening, respectively. Within such an intricate molecular landscape, the higher-lying excited electronic states may keep their original Rydberg character or may undergo Rydberg-to-valence conversion, with vibronic coupling as an important mechanism contributing to the spectrum. Full article

Offsite construction (OSC) offers a promising alternative for accelerating refurbishment projects across Italy and Europe. However, its adoption remains limited due to technical, regulatory, and cultural barriers. This study, conducted as part of the OFFICIO project, maps the current European OSC landscape, with a focus on wood and light-steel technologies for sustainable building refurbishment. Combining a literature review, analysis of funded projects, and market data for 541 OSC products, the study develops tailored KPIs to assess these products’ technical maturity, prefabrication level, and environmental integration. The results reveal that wood-based OSC, although less widespread, is more mature and centered on the use of multi-layer panels, while steel-based systems, though more prevalent, remain largely tied to semi-offsite construction, indicating untapped development potential. Research efforts, especially concentrated in Mediterranean regions, focus on technological integration of renewable energy systems. A significant literature gap was identified in information concerning panel-to-wall connection, critical for renovation, limiting OSC’s adaptability to regeneration of existing buildings. The findings highlight the need for cross-sector collaboration, legislative clarity, and better alignment of public procurement standards with OSC characteristics. Addressing these issues is essential to bridge the gap between research prototypes and industrial adoption and accelerate the sustainable transformation of Europe’s construction sector to help meet climate neutrality targets. Full article

Cattle–yak, a hybrid of yak and cattle, exhibits significant heterosis but male infertility, hindering heterosis fixation. Although extensive research has been conducted on transcriptional mechanisms in the testes of cattle–yak, the understanding of their translational landscape remains limited. In this study, we characterized the translational landscape of yak and cattle–yak based on Ribo-seq technology integrated with RNA-seq data. The results revealed that gene expression was not fully concordant between transcriptional and translational levels, whereas cattle–yak testes exhibited a stronger correlation across these two regulatory layers. Notably, genes that were differentially expressed at the translational level only (MEIOB, MEI1, and SMC1B) were mainly involved in meiosis. A total of 4,236 genes with different translation efficiencies (TEs) were identified, and the TEs of most of the genes gradually decreased as the mRNA expression level increased. Further research revealed that genes with higher TE had a shorter coding sequence (CDS) length, lower GC content, and higher normalized minimum free energy in the testes of yaks, but this characteristic was not found in cattle–yaks. We also identified upstream open reading frames (uORFs) in yak and cattle–yak testes, and the sequence characteristics of translated uORFs and untranslated uORFs were markedly different. In addition, we identified several short polypeptides that may play potential roles in spermatogenesis. In summary, our study uncovers distinct translational dysregulations in cattle–yak testes, particularly affecting meiosis, which provides novel insights into the mechanisms of spermatogenesis and male infertility in hybrids. Full article

In order to explore the essence of the anticoccidiosis of anticoccidial drugs under bioelectric currents, the intermolecular double-proton transfer and conformational transformation of 4-pyridone-3-carboxylic acid were investigated by quantum chemistry calculations (at the M06-2X/6-311++G**, M06-2X/aug-cc-pVTZ and CCSD(T)/aug-cc-pVTZ levels) and finite temperature string (FTS) under external electric fields. The solvent effect of H₂O on the double-proton transfer was evaluated by the integral equation formalism polarized continuum model. The results indicate that the influences of the external electric fields along the direction of the dipole moment on double-proton transfer are significant. The corresponding products are controlled by the direction of the external electric field. Due to the first-order Stark effect, some good linear relationships form between the changes of the structures, atoms in molecules (AIMs) results, surface electrostatic potentials, barriers of the transition state, and the external electric field strengths. From the gas to solvent phase, the barrier heights increased. The spatial order parameters (ϕ, ψ) of the conformational transformation could be quickly converged through the umbrella sampling and parameter averaging, and thus the free-energy landscape for the conformational transformation was obtained. Under the external electric field, there is competition between the double-proton transfer and conformational transformation. The external electric field greatly affects the cooperativity transfer, while it has little effect on the conformational transformation. This study is helpful in the selection and updating of anticoccidial drugs. Full article

The integration of digital technologies is catalysing a fundamental transformation of modern energy systems, enhancing operational efficiency, adaptability, and sustainability. Despite significant progress, the existing literature often addresses digital innovations in isolation, with limited consideration of their synergistic potential within Advanced Energy Systems (AES). This paper presents a systematic review of key digital technologies—such as artificial intelligence, the Internet of Things, blockchain, and digital twins—employed in AES, providing a critical assessment of their individual functionalities, interdependencies, and collective contributions to the energy sector. The analysis highlights the capacity of integrated digital solutions to augment system intelligence, strengthen operational resilience, and increase flexibility across various layers of the energy infrastructure. In addressing persistent challenges—including demand-side variability, supply intermittency, and regulatory complexity—the coordinated implementation of these technologies enables real-time optimization, predictive maintenance, and data-informed decision-making. The findings demonstrate that the synergistic deployment of digital technologies not only enhances system performance but also contributes to measurable improvements in reliability, cost-effectiveness, and environmental sustainability. The review concludes that establishing a cohesive and interoperable digital ecosystem is essential for the development of future-ready energy systems that are robust, efficient, and responsive to the evolving dynamics of the global energy landscape. Full article

The transition towards a power system characterized by a reduced presence of synchronous generators (SGs) and an increased reliance on inverter-based resources (IBRs), including wind, solar photovoltaics (PV), and battery storage, presents new operational challenges, particularly when these sources exceed 50–60% of the system’s demand. While current grid-following (GFL) IBRs, which are equipped with fast and rigid control systems, continue to dominate the inverter landscape, there has been a notable surge in research focused on grid-forming (GFM) inverters in recent years. This study conducts a comparative analysis of the practicality and control methodologies of GFM inverters relative to traditional GFL inverters from a system planning perspective. A comprehensive framework aimed at assisting system developers and consulting engineers in the grid-integration of wide-scale renewable energy sources (RESs), incorporating strategies for the deployment of inverters, capacitor banks, and harmonic filters, is proposed in this paper. The discussion includes an examination of the reactive power capabilities of the plant’s inverters and the provision of additional reactive power to ensure compliance with grid interconnection standards. Furthermore, the paper outlines a practical approach to assess the necessity for enhanced filtering measures to mitigate potential resonant conditions and achieve harmonic compliance at the installation site. The objective of this work is to offer useful guidelines and insights for the effective addition of RES into contemporary power systems. Full article

The global escalation of organic waste generation, coupled with rising protein demand and environmental pressure, necessitates innovative, circular approaches to resource management. Hermetia illucens (Black Soldier Fly, BSF) has emerged as a leading candidate for integrated waste-to-resource systems. This review examines BSF biological and genomic adaptations underpinning waste conversion efficiency, comparative performance of BSF bioconversion versus traditional treatments, nutritional and functional attributes, techno-economic, regulatory, and safety barriers to industrial scale-up. Peer-reviewed studies were screened for methodological rigor, and data on life cycle traits, conversion metrics, and product compositions were synthesized. BSF larvae achieve high waste reductions, feed-conversion efficiencies and redirect substrate carbon into biomass, yielding net CO₂ emissions as low as 12–17 kg CO₂ eq ton⁻¹, an order of magnitude below composting or vermicomposting. Larval biomass offers protein, lipids (notably lauric acid), micronutrients, chitin, and antimicrobial peptides, with frass serving as a nutrient-rich fertilizer. Pathogen and antibiotic resistance gene loads decrease during bioconversion. Key constraints include substrate heterogeneity, heavy metal accumulation, fragmented regulatory landscapes, and high energy and capital demands. BSF systems demonstrate superior environmental and nutritional performance compared to conventional waste treatments. Harmonized safety standards, feedstock pretreatment, automation, and green extraction methods are critical to overcoming scale-up barriers. Interdisciplinary innovation and policy alignment will enable BSF platforms to realize their full potential within circular bio-economies. Full article

As climate change intensifies the frequency and severity of extreme weather events, the urgency for resilient and sustainable urban development becomes increasingly critical. This study investigates the role of digital twins in advancing climate-responsive urban strategies, with a focus on their integration into zero-energy buildings (ZEBs) and smart city frameworks. A systematic literature review was conducted following PRISMA guidelines, covering 1000 articles initially retrieved from Scopus and Web of Science between 2014 and 2024. After applying inclusion and exclusion criteria, 70 full-text articles were analyzed. Bibliometric analysis using VOSviewer revealed five key application areas of digital twins: energy efficiency optimization, renewable energy integration, design and retrofitting, real-time monitoring and control, and predictive maintenance. The findings suggest that digital twins can contribute to up to 30–40% improvement in building energy efficiency through enhanced performance monitoring and predictive modeling. This review synthesizes trends, identifies research gaps, and contextualizes the findings within the Middle Eastern urban landscape, where climate action and smart infrastructure development are strategic priorities. While offering strategic guidance for urban planners and policymakers, the study also acknowledges limitations, including the regional focus, lack of primary field data, and potential publication bias. Overall, this work contributes to advancing digital twin applications in climate-resilient, zero-energy urban development. Full article

Direct Air Capture (DAC) is emerging as a critical climate change mitigation strategy, offering a pathway to actively remove atmospheric CO₂. This comprehensive review synthesizes advancements in DAC technologies, with a particular emphasis on the pivotal role of nanostructured solid sorbent materials. The work critically evaluates the characteristics, performance, and limitations of key nanomaterial classes, including metal–organic frameworks (MOFs), covalent organic frameworks (COFs), zeolites, amine-functionalized polymers, porous carbons, and layered double hydroxides (LDHs), alongside solid-supported ionic liquids, highlighting their varied CO₂ uptake capacities, regeneration energy requirements, and crucial water sensitivities. Beyond traditional temperature/pressure swing adsorption, the review delves into innovative DAC methodologies such as Moisture Swing Adsorption (MSA), Electro Swing Adsorption (ESA), Passive DAC, and CO₂-Binding Organic Liquids (CO₂ BOLs), detailing their unique mechanisms and potential for reduced energy footprints. Despite significant progress, the widespread deployment of DAC faces formidable challenges, notably high capital and operational costs (currently USD 300–USD 1000/tCO₂), substantial energy demands (1500–2400 kWh/tCO₂), water interference, scalability hurdles, and sorbent degradation. Furthermore, this review comprehensively examines the burgeoning global DAC market, its diverse applications, and the critical socio-economic barriers to adoption, particularly in developing countries. A comparative analysis of DAC within the broader carbon removal landscape (e.g., CCS, BECCS, afforestation) is also provided, alongside an address to the essential, often overlooked, environmental considerations for the sustainable production, regeneration, and disposal of spent nanomaterials, including insights from Life Cycle Assessments. The nuanced techno-economic landscape has been thoroughly summarized, highlighting that commercial viability is a multi-faceted challenge involving material performance, synthesis cost, regeneration energy, scalability, and long-term stability. It has been reiterated that no single ‘best’ material exists, but rather a portfolio of technologies will be necessary, with the ultimate success dependent on system-level integration and the availability of low-carbon energy. The review paper contributes to a holistic understanding of cutting-edge DAC technologies, bridging material science innovations with real-world implementation challenges and opportunities, thereby identifying critical knowledge gaps and pathways toward a net-zero carbon future. Full article

The global trend toward Industry 4.0 has intensified the demand for intelligent, adaptive, and energy-efficient manufacturing systems. Machine learning (ML) has emerged as a crucial enabler of this transformation, particularly in high-mix, high-precision environments. This review examines the integration of machine learning techniques, such as convolutional neural networks (CNNs), reinforcement learning (RL), and federated learning (FL), within Taiwan’s advanced manufacturing sectors, including semiconductor fabrication, smart assembly, and industrial energy optimization. The present study draws on patent data and industrial case studies from leading firms, such as TSMC, Foxconn, and Delta Electronics, to trace the evolution from classical optimization to hybrid, data-driven frameworks. A critical analysis of key challenges is provided, including data heterogeneity, limited model interpretability, and integration with legacy systems. A comprehensive framework is proposed to address these issues, incorporating data-centric learning, explainable artificial intelligence (XAI), and cyber–physical architectures. These components align with industrial standards, including the Reference Architecture Model Industrie 4.0 (RAMI 4.0) and the Industrial Internet Reference Architecture (IIRA). The paper concludes by outlining prospective research directions, with a focus on cross-factory learning, causal inference, and scalable industrial AI deployment. This work provides an in-depth examination of the potential of machine learning to transform manufacturing into a more transparent, resilient, and responsive ecosystem. Additionally, this review highlights Taiwan’s distinctive position in the global high-tech manufacturing landscape and provides an in-depth analysis of patent trends from 2015 to 2025. Notably, this study adopts a patent-centered perspective to capture practical innovation trends and technological maturity specific to Taiwan’s globally competitive high-tech sector. Full article

The pursuit of sustainable alternatives to portland cement has become a global imperative within the construction sector, driven by the need to reduce carbon dioxide emissions and energy consumption. Among the promising alternatives, agricultural ashes have garnered attention for their potential as alternative supplementary cementitious materials (ASCMs), owing to their inherent pozzolanic properties when appropriately processed. However, the availability and utilization of these ashes have predominantly been concentrated in tropical and subtropical regions, where such biomass is more abundant. This review offers a comprehensive bibliometric analysis to identify and assess agricultural ashes (specifically switchgrass, barley, sunflower, and oat husks) that are cultivated in temperate and cold climates and exhibit potential for SCM application. The analysis aims to bridge the knowledge gap by systematically mapping the existing research landscape and highlighting underexplored resources suitable for cold-region implementation. Key processing parameters, including incineration temperature, retention duration, and post-combustion grinding techniques, are critically examined for their influence on the resulting ash’s physicochemical characteristics and pozzolanic reactivity. In addition, the effect on fresh, hardened, and durability properties was evaluated. Findings reveal that several crops grown in colder regions may produce ashes rich in reactive silica, thereby qualifying them as viable ASCM candidates and bioenergy sources. Notably, the ashes derived from switchgrass, barley, oats, and sunflowers demonstrate significant reactive silica content, reinforcing their potential in sustainable construction practices. Hence, this study underscores the multifaceted benefits of contributing to the decarbonization of the cement industry and circular economy, while addressing environmental challenges associated with biomass waste disposal and uncontrolled open-air combustion. Full article