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Structure-based modeling reveals molecular basis for CYP153A6’s novel activity toward toluene derivatives
No full textCYP153A6 activity towards a set of toluene derivatives, along with the underlying molecular recognition. Initial in vivo evaluation of CYP153A6 activity, conducted using both whole cells and cell-free extracts, showed efficient conversion of toluene derivatives with apolar or slightly polar substituents, while no detectable activity was observed for derivatives bearing more polar groups. A homology model of CYP153A6 3D structure was built and validated, revealing key structural features and molecular tunnels. An ensemble docking strategy was used to identify the most effective docking setup. Molecular dynamics simulations and binding free energy calculations further confirmed the hydrophobic nature of the active site. QM/MM calculations supported the different reactivity observed between p-chlorotoluene and p-nitrotoluene. Toluene derivatives bearing a hydroxyl or nitro group on the aromatic ring exhibit reduced binding affinity, adopting unfavorable orientations and non-productive distances between the methyl group and the enzyme’s heme iron center. These computational findings agree with experimental data. Overall, this study provides valuable insights into CYP153A6 molecular recognition mechanism and lay a strong foundation for future protein engineering to extend CYP153A6 enzyme substrate scope and/or enhance the product yield
Reduced density matrices and phase-space distributions in thermofield dynamics
No full textThermofield dynamics (TFD) is a powerful framework for accounting for thermal effects in a wave function setting and has been extensively used in physics and quantum optics. TFD relies on a duplicated state space and creates a correlated two-mode thermal state via a Bogoliubov transformation acting on the vacuum state. However, a very useful variant of TFD uses the vacuum state as the initial condition and transfers the Bogoliubov transformation into the propagator. This variant, referred to here as the inverse Bogoliubov transformation (iBT) variant, has recently been applied to vibronic coupling problems and coupled-oscillator Hamiltonians in a chemistry context, where the method is combined with efficient tensor network methods for high-dimensional quantum propagation. In the iBT-TFD representation, the mode expectation values are clearly defined and easy to calculate, but the thermalized reduced particle distributions, such as the reduced 1-particle densities or Wigner distributions, are highly non-trivial due to the Bogoliubov back-transformation of the original thermal TFD wave function. Here, we derive formal expressions for the reduced 1-particle density matrix (1-RDM) that use the correlations between the real and tilde modes encoded in the associated reduced 2-particle density matrix. We apply this formalism to define the 1-RDM and the Wigner distributions in the special case of a thermal harmonic oscillator. Moreover, we discuss several approximate schemes that can be extended to higher-dimensional distributions. These methods are demonstrated for the thermal reduced 1-particle density of an anharmonic oscillator
Waldensian politics between the unification and the rise of Fascism
No full textThe article discusses members of the political class who were Waldensian Protestants, from 1848 (Kingdom of Sardinia) until the 1930s, in Italy
Cancer mortality predictions for 2025 in Latin America with focus on prostate cancer
No full textWe provided cancer mortality rate estimates for the year 2025 in six Latin American countries (Argentina, Brazil, Chile, Colombia, Cuba, and Mexico), focusing on prostate cancer. We extracted mortality data for all cancers combined and the most common sites from the WHO and population data since 1970 from the United Nations. Estimates for 2025 were computed applying a linear regression to the most recent segment identified through Poisson join-point regression. Avoided deaths number from 1991 to 2025 was estimated by applying the 1990 peak rate to population data. Mortality from all cancers is predicted to be favorable for both sexes in all countries. The lowest total cancer mortality rates are expected in Mexico (67.7/100 000 males; 61.4/100 000 females), while the highest ones in Cuba (136.6/100 000 males; 91.6/100 000 females). Prostate cancer mortality is declining in all countries, although rates remain high in Cuba (25.2/100 000 in 2025). Downward patterns are observed for all age groups in all countries, except the elderly in Cuba and Mexico. Declines in mortality are predicted for colorectal (except for males in Brazil and Cuba, and females in Chile), stomach (except Cuban males), pancreatic (except Argentinian and Cuban males), lung, bladder (except Argentinian females), breast, and ovarian (except Cuba) cancers. Uterine cancer mortality, particularly from cervical cancer, remains highin Argentina (10.2/100 000) and Cuba (10.4/100 000). Except for uterine, stomach, and prostate cancers, cancer mortality rates are still relatively low in Latin America, except Cuba. Controlling tobacco particularly in Cuba, implementing organized cervical cancer screening, and advancing cancer treatment also for prostate cancer remain crucial in all countries considered
Turbulence and dust fragility in protoplanetary discs
No full textDust growth from micron-to planet-size in protoplanetary discs involves multiple physical processes, including dust collisions, the streaming instability, and pebble accretion. Disc turbulence and dust fragility matter at almost every stage. Previous studies typically vary one of them while fixing the other, failing to provide a complete picture. Here, we use analytical models and numerical dust evolution models DUSTPY to study the combinations of gas turbulence and dust fragility that can reproduce multiwavelength Atacama Large Millimetre/submillimetre Array (ALMA) observables. We find that only appropriate combinations-fragile dust (v(frag) = 1-2 m s(-1)) in discs with viscous alpha = 10(-4) or resilient dust (v(frag) = 6-10 m s(-1)) in discs with viscous alpha = 10(-3)-can reproduce observations. Our result is robust to two widely used opacities (DSHARP and Ricci opacities). Regardless of the strength of disc turbulence, reproducing observations requires observed dust rings to be optically thick at lambda = 1 . 3 and 3 mm. As only small dust can be lifted above the mid-plane to reach the emitting layers, SED analysis probably yields lower limits on the maximum grain sizes. We highlight the challenge of creating detectable dust rings at large radii when incorporating bouncing in models, and the need for earlier formation of dust rings at smaller radii to reproduce the decreasing ring brightness with radius observed across ALMA wavelengths
Microbial Enrichment from CO2-Rich Geothermal Soil Drives Acetate and Methane Production in Bioelectrochemical Systems
No full textSoil from geothermal environments host microbial communities adapted to elevated CO2 levels and
reducing conditions, yet their potential for bioelectrochemical CO2 conversion remains unexplored. In this
study, we investigated methane and acetate production in microbial electrolysis cells inoculated with soil
samples collected from a high-CO2–impacted geothermal area with different sulfate concentrations. We
evaluated the effects of sulfate level and reactor configuration (with and without a cation exchange
membrane) on electrochemical performance, product formation, and microbial community composition
under high polarization conditions (Ecell: 6 V). Double-chamber reactors with high-sulfate concentration
soil showed no detectable methane and low acetate concentration after 90 days (2.15 ± 1.65 mmol L−1)
with microbial communities dominated by sulfate-reducing bacteria (Desulfosporosinus) and nitrogen
fixing bacteria (Azospirillum). In contrast, low-sulfate soil reactors showed substantial acetate and
methane production, with acetate concentrations reaching up to 120 mmol L−1, and methane production
rates up to 350 mmol m−1 day−1 (Fig.1a). CO2 microsensor measurements showed complete substrate
consumption within 48 hours, suggesting a highly active microbial community driving CO2 reduction
processes. 16S rRNA gene sequencing revealed that acetogenic Sporomusa and hydrogenotrophic
methanogenic Methanobrevibacter populations dominate the microbial community (Fig.1b). qPCR of
mcrA gene further confirms methanogens colonization on the cathode surface, reaching 106 copies per
cm-2. Overall, this study provides the first evidence that high-CO2 geothermal soils can be directly used as
inoculum source for CO2-driven electrosynthesis, enabling sustained biologically mediated acetate and
methane production. Sulfate concentration is identified as a key environmental driver of microbial
community structure and product formation
National-scale economic valuation of forest ecosystem services in Pakistan using Sentinel-2 data
No full textPakistan’s forests cover only 4.2% of the national territory yet deliver critical ecosystem services that remain largely unaccounted for in policy and planning. This study provides the first harmonized, country-wide assessment of timber production and carbon sequestration services using Sentinel 2 imagery and standardized valuation frameworks. A cloud-free Sentinel 2 composite for 2024 was processed at 20 m resolution to map forest cover, revealing an extent of 40,784 km2 concentrated below 2500 m a.s.l. Timber production was valued under two perspectives: forest-derived harvests (289,000 m3 yr−1; ~140 million USD yr−1) and total national supply (15 million m3 yr−1; ~7.3 billion USD yr−1), highlighting the marginal role of natural forests in Pakistan’s wood economy. Conversely, carbon sequestration emerges as a high magnitude regulating service: forests remove 2.53 million Mg CO2 yr−1, corresponding to 78 million USD yr−1 at a carbon price of 31 USD t−1 CO2. Sensitivity analysis across canopy thresholds (30%, 50%, 75%) confirms the robustness of this pattern. Despite their limited spatial footprint, Pakistan’s forests provide ecosystem services whose economic and ecological significance far exceeds their area. Findings underscore the need for integrated forest-landscape governance, improved monitoring systems, and inclusion of regulating services in national planning and carbon-finance mechanisms
ORAL PLATFORM FOR SITE-SPECIFIC RELEASE TO THE COLON
No full textThe present invention relates to an oral drug delivery platform (drug delivery system) capable of releasing, in a highly targeted, specific and complete mode, the active ingredient carried therein to the colon
DIGITAL HEALTHCARE: RETHINKING THE PATIENT ROLE IN TELEMEDICINE
No full textIn the recent decades, the healthcare system has undergone several transformations driven by digitalization and technological innovation. The advent of healthcare technologies has changed the way patients are cared for by healthcare professionals, offering new opportunities for continuity of care and for the role assumed by patients in managing their health. The COVID-19 pandemic has accelerated the transition to telemedicine interventions, ensuring the provision of adequate remote care to reduce infection risks and travel. However, this rapid spread has raised some critical issues such as long-term sustainability, accessibility (e.g., health and digital literacy), and the psychological implications for patients involved through digital tools. Within this context, this thesis aims to explore digital healthcare from a psychosocial perspective, with the intention of understanding how this innovation changes social representation and the experience of care by patients. The first study investigates the evolution of the patient role in telemedicine. By comparing the fields of psychology and medicine, different conceptualizations of patient participation were explored. Constructs such as adherence, engagement and activation lead to a representation of the patient along a continuum ranging from passivity to active involvement. Through a bibliometric analysis of scientific production from 1990 to 2023, the study showed that the medical field tends to use terms such as compliance and adherence, while psychology is gradually shifting toward engagement, indicating a more collaborative role for patients in their own care pathway. The second study explores how telemedicine is represented in the Italian press, since it entered public discourse, to identify different representations of digital healthcare among laypeople. The findings showed that telemedicine is predominantly represented as an innovative and efficient tool for facilitating access to and delivery of care. However, alongside an optimistic narrative of this innovation, it was possible to identify elements of ambivalence and resistance that highlight several difficulties in the large-scale implementation of telemedicine tools. Finally, the third study focused on patients diagnosed with heart failure, in a healthcare setting where a telemonitoring tool was proposed. In the early stages of the research project, the psychological mechanisms underlying the relationship between self-care behaviors, patient activation and perceived quality of life were explored. The findings revealed that the level of patient activation plays a mediating role between self-care and well-being, suggesting that behaviors aimed at disease management and improving quality of life are not sufficient if patients are not aware and actively involved in their own care pathway. This thesis considers telemedicine from a perspective that goes beyond its purely technological and innovative aspects, viewing it instead as a process that involves psychological dimensions, transforming patient care and management in the healthcare context and redefining the boundaries between technology, medicine and patient experience. Integrating a health and social psychology perspective, this work emphasizes the need for a person-centered approach when proposing and implementing a telemedicine service. Technology thus becomes a support for the clinician-patient relationship and to foster patients’ self-management
Training Intensity Distribution, Load Management, and Performance in Recreational Long-Distance Runners
No full textPurpose: Recreational runners represent a growing population in endurance sports, yet limited data are available on their training characteristics and how these relate to performance. This study aimed to describe the training intensity distribution, internal training load, and their associations with performance outcomes in recreational runners preparing for a marathon or half-marathon. Methods: A total of 48 recreational runners (22 marathoners, 26 half-marathoners) were monitored over a 12-week training period prior to their respective races. Training sessions were recorded using GPS and heart rate monitors, and volumes were categorized into 3 intensity zones (Z1, Z2, Z3). Internal load was calculated using individualized training impulse (Edwards’ training impulse [eTRIMP]). Weekly training load, session average load, and time-normalized internal load (eTRIMP per minute [eTRIMP/min]) were computed. Pearson correlations were used to assess relationships with performance. Results: Both groups adopted a pyramidal training intensity distribution. When considering the full sample, most training was performed in Z1 (69.1% [8.5%]), followed by Z2 (17.3% [5.2%]) and Z3 (13.6% [5.3%]). No significant differences were observed between marathon and half-marathon groups in weekly eTRIMP (911 [210] a.u.) or session load. Among marathoners, performance was significantly correlated with Z2 volume (r = −.6), Z2 percentage (r = −.5), and eTRIMP/min (r = −.6). Similar associations were found in half-marathoners (Z2 volume: r = −.5; eTRIMP/min: r = −.5). Conclusions: Recreational runners tend to follow a pyramidal training intensity distribution irrespective of race distance. Moderate-intensity training and higher time-normalized internal load are key factors associated with endurance performance, offering practical insights for structuring training plans