POMSimulator: An open-source tool for predicting the aqueous speciation and self-assembly mechanisms of polyoxometalates.

Elucidating the speciation (in terms of concentration versus pH) and understanding the formation mechanisms of polyoxometalates remains a significant challenge, both in experimental and computational domains. POMSimulator is a new methodology that tackles this problem from a purely computational perspective. The methodology uses results from quantum mechanics based methods to automatically set up the chemical reaction network, and to build speciation models. As a result, it becomes possible to predict speciation and phase diagrams, as well as to derive new insights into the formation mechanisms of large molecular clusters. In this work we present the main features of the first open-source version of the software. Since the first report [Chem. Sci. 2020, 11, 8448-8456], POMSimulator has undergone several improvements to keep up with the growing challenges that were tackled. After four years of research, we recognize that the source code is sufficiently stable to share a polished and user-friendly version. The Python code, manual, examples, and install instructions can be found at https://github.com/petrusen/pomsimulator.

A role for pH dynamics regulating transcription factor DNA binding selectivity.

Intracellular pH (pHi) dynamics regulates diverse cell processes such as proliferation, dysplasia, and differentiation, often mediated by the protonation state of a functionally critical histidine residue in endogenous pH sensing proteins. How pHi dynamics can directly regulate gene expression and whether transcription factors can function as pH sensors has received limited attention. We tested the prediction that transcription factors with a histidine in their DNA binding domain (DBD) that forms hydrogen bonds with nucleotides can have pH-regulated activity, which is relevant to more than 85 transcription factors in distinct families, including FOX, KLF, SOX and MITF/Myc. Focusing on FOX family transcription factors, we used unbiased SELEX-seq to identify pH-dependent DNA binding motif preferences, then confirm pH-regulated binding affinities for FOXC2, FOXM1, and FOXN1 to a canonical FkhP DNA motif that are 2.5 to 7.5 greater at pH 7.0 compared with pH 7.5. For FOXC2, we also find greater activity for an FkhP motif at lower pHi in cells and that pH-regulated binding and activity are dependent on a conserved histidine (His122) in the DBD. RNA-seq with FOXC2 also reveals pH-dependent differences in enriched promoter motifs. Our findings identify pH-regulated transcription factor-DNA binding selectivity with relevance to how pHi dynamics can regulate gene expression for myriad cell behaviours.

BCR::ABL1 Kinase N-lobe Mutants Confer Moderate to High Degrees of Resistance to Asciminib.

Secondary kinase domain mutations in BCR::ABL1 represent the most common cause of resistance to tyrosine kinase inhibitor (TKI) therapy in chronic myeloid leukemia patients. The first five approved BCR::ABL1 TKIs target the ATP-binding pocket. Mutations confer resistance to these ATP-competitive TKIs and those approved for other malignancies by decreasing TKI affinity and/or increasing ATP affinity. Asciminib, the first highly active allosteric TKI approved for any malignancy, targets an allosteric regulatory pocket in the BCR::ABL1 kinase C-lobe. As a non-ATP-competitive inhibitor, the activity of asciminib is predicted to be impervious to increases in ATP affinity. Here we report several known mutations that confer resistance to ATP-competitive TKIs in the BCR::ABL1 kinase N-lobe that are distant from the asciminib binding pocket yet unexpectedly confer in vitro resistance to asciminib. Among these is BCR::ABL1 M244V, which confers clinical resistance even to escalated asciminib doses. We demonstrate that BCR::ABL1 M244V does not impair asciminib binding, thereby invoking a novel mechanism of resistance. Molecular dynamics simulations of the M244V substitution implicate stabilization of an active kinase conformation through impact on the -C helix as a mechanism of resistance. These N-lobe mutations may compromise the clinical activity of ongoing combination studies of asciminib with ATP-competitive TKIs.

Carbon footprint and employment generation produced by ICT networks for Internet deployment: A multi-regional input-output analysis.

Internet is widely regarded as a necessary resource for economic and social development. The availability of this technology requires the deployment of ICT networks which have implications not only on the natural surroundings but also on the human environment. Understanding the impact generated on key areas of socio-ecological concern such as carbon footprint and employment generation is essential to ensure well-informed decision-making. This investigation utilized multiregional environmentally extended input-output (MRIO) methodology to evaluate the carbon footprint and the employment generation associated with providing internet to six geo-demographic scenarios, from urban to remote rural, using Peru as a reference site. The results showed that most of the carbon emissions (289-340 kg CO2 eq./subs./yr.) and employment (7-8 jobs/subs./yr.) associated with larger ICT networks intended for urban and suburban areas was attributable to the manufacturing of end-user devices. The sustainability of smaller ICT networks for rural areas was dominated by the construction of shared infrastructures (mainly 4G LTE equipment), while the contribution of the energy consumed was in all cases limited. Although the analysis considered ICT networks deployed in Peru, most impacts were generated in China, where the manufacturing of the electronic components was assumed to take place. This analysis highlights the value of econometric methods for sustainability assessment such as MR-EEIO, which are complementary to the more conventional process-based E-LCA.

Charge-Transfer State Dissociation Efficiency Can Limit Free Charge Generation in Low-Offset Organic Solar Cells.

We investigate the charge-generation processes limiting the performance of low-offset organic bulk-heterojunction solar cells by studying a series of newly synthesized PBDB-T-derivative donor polymers whose ionisation energy (IE) is tuned via functional group (difluorination or cyanation) and backbone (thiophene or selenophene bridge) modifications. When blended with the acceptor Y6, the series present heterojunction donor-acceptor IE offsets (ΔEIE) ranging from 0.22 to 0.59 eV. As expected, small ΔEIE decrease nonradiative voltage losses but severely suppresses photocurrent generation. We explore the origin of this reduced charge-generation efficiency at low ΔEIE through a combination of opto-electronic and spectroscopic measurements and molecular and device-level modeling. We find that, in addition to the expected decrease in local exciton dissociation efficiency, reducing ΔEIE also strongly reduces the charge transfer (CT) state dissociation efficiency, demonstrating that poor CT-state dissociation can limit the performance of low-offset heterojunction solar cells.

Performance Analysis of a Repetition Cat Code Architecture: Computing 256-bit Elliptic Curve Logarithm in 9 Hours with 126 133 Cat Qubits.

Cat qubits provide appealing building blocks for quantum computing. They exhibit a tunable noise bias yielding an exponential suppression of bit flips with the average photon number and a protection against the remaining phase errors can be ensured by a simple repetition code. We here quantify the cost of a repetition code and provide valuable guidance for the choice of a large scale architecture using cat qubits by realizing a performance analysis based on the computation of discrete logarithms on an elliptic curve with Shor's algorithm. By focusing on a 2D grid of cat qubits with neighboring connectivity, we propose to implement 2-qubit gates via lattice surgery and Toffoli gates with off-line fault-tolerant preparation of magic states through projective measurements and subsequent gate teleportations. All-to-all connectivity between logical qubits is ensured by routing qubits. Assuming a ratio between single- and two-photon losses of 10^{-5} and a cycle time of 500 ns, we show concretely that such an architecture can compute a 256-bit elliptic curve logarithm in 9 h with 126 133 cat qubits and on average 19 photons by cat state. We give the details of the realization of Shor's algorithm so that the proposed performance analysis can be easily reused to guide the choice of architecture for others platforms.

The N-Terminal Region of the BcWCL1 Photoreceptor Is Necessary for Self-Dimerization and Transcriptional Activation upon Light Stimulation in Yeast.

The BcWCL1 protein is a blue-light photoreceptor from the fungus Botrytis cinerea. This protein has a central role in B. cinerea circadian regulation and is an ortholog to WC-1 from Neurospora crassa. The BcWCL1 and WC-1 proteins have similar protein domains, including a LOV (Light Oxygen Voltage) domain for light sensing, two PAS (Per Arnt Sim) domains for protein-protein interaction, and a DNA binding domain from the GATA family. Recently, the blue-light response of BcWCL1 was demonstrated in a version without PAS domains (BcWCL1PAS∆). Here, we demonstrated that BcWCL1PAS∆ is capable of self-dimerization through its N-terminal region upon blue-light stimulation. Interestingly, we observed that BcWCL1PAS∆ enables transcriptional activation as a single component in yeast. By using chimeric transcription factors and the luciferase reporter gene, we assessed the transcriptional activity of different fragments of the N-terminal and C-terminal regions of BcWCL1PAS∆, identifying a functional transcriptional activation domain (AD) in the N-terminal region that belongs to the 9aaTAD family. Finally, we determined that the transcriptional activation levels of BcWCL1PAS∆ AD are comparable to those obtained with commonly used ADs in eukaryotic cells (Gal4 and p65). In conclusion, the BcWCL1PAS∆ protein self-dimerized and activated transcription in a blue-light-dependent fashion, opening future applications of this photoreceptor in yeast optogenetics.

Flegmasia cerúlea dolorosa en paciente con trombocitopenia inmune primaria: un gran reto terapéutico / Phlegmasia cerulea dolorosa and primary immune thrombocytopenia: a therapeutic challenge

Introducción: la flegmasia cerúlea dolorosa resulta de una trombosis venosa masiva aguda que provoca unaobstrucción del drenaje venoso de una extremidad y se asocia con un alto grado de morbilidad.Caso clínico: presentamos el caso de un paciente con fl egmasia cerúlea dolorosa y múltiples factores de riesgopara desarrollarla, quien fue llevado a trombólisis dirigida por catéter, con lo que se logró salvar la extremidad.Discusión: la fl egmasia cerúlea dolorosa es una entidad poco frecuente que puede progresar de manera rápiday comprometer la vitalidad de la extremidad afectada o llevar a desenlaces fatales, por lo que requiere una prontasospecha y una intervención emergente. La terapia antitrombótica sigue siendo el manejo de elección.(AU)

Introduction: phlegmasia cerulea dolorosa results from acute massive venous thrombosis that causes obstructionof the venous drainage of an extremity, and it’s associated with a high morbidity.Case report: we present the case of a patient with phlegmasia cerulea dolorosa and multiple risk factors fordeveloping it, who was taken to catheter-directed thrombolysis successfully.Discussion: phlegmasia cerulea dolorosathis is a rare entity that can progress rapidly and compromise the vitalityof the limb or lead to fatal outcomes, which requires early suspicion and emergency intervention. Antithrombotictherapy continues to be the ideal treatment.(AU)

Chitin Nanofibrils from Fungi for Hierarchical Gel Polymer Electrolytes for Transient Zinc-Ion Batteries with Stable Zn Electrodeposition.

Rechargeable batteries play an integral role toward carbon neutrality. Environmentally sustainable batteries should consider the trade-offs between material renewability, processability, thermo-mechanical and electrochemical performance, as well as transiency. To address this dilemma, we follow circular economy principles to fabricate fungal chitin nanofibril (ChNF) gel polymer electrolytes (GPEs) for zinc-ion batteries. These biocolloids are physically entangled into hierarchical hydrogels with specific surface areas of 49.5 m2 ·g-1 . Ionic conductivities of 54.1 mS·cm-1 and a Zn2+ transference number of 0.468 are reached, outperforming conventional non-renewable/non-biodegradable glass microfibre separator-liquid electrolyte pairs. Enabled by its mechanically elastic properties and large water uptake, a stable Zn electrodeposition in symmetric Zn|Zn configuration with a lifespan above 600 h at 9.5 mA·cm-2 is obtained. At 100 mA·g-1 , the discharge capacity of Zn/α-MnO2 full cells increases above 500 cycles when replacing glass microfiber separators with ChNF GPEs, while the rate performance remains comparable to glass microfiber separators. To make the battery completely transient, the metallic current collectors are replaced by biodegradable polyester/carbon black composites undergoing degradation in water at 70 °C. This work demonstrates the applicability of bio-based materials to fabricate green and electrochemically competitive batteries with potential applications in sustainable portable electronics, or biomedicine.

Multi-Time-Scale Simulation of Complex Reactive Mixtures: How Do Polyoxometalates Form?

Understanding the dynamics of reactive mixtures still challenges both experiments and theory. A relevant example can be found in the chemistry of molecular metal-oxide nanoclusters, also known as polyoxometalates. The high number of species potentially involved, the interconnectivity of the reaction network, and the precise control of the pH and concentrations needed in the synthesis of such species make the theoretical/computational treatment of such processes cumbersome. This work addresses this issue relying on a unique combination of recently developed computational methods that tackle the construction, kinetic simulation, and analysis of complex chemical reaction networks. By using the Bell-Evans-Polanyi approximation for estimating activation energies, and an accurate and robust linear scaling for correcting the computed pKa values, we report herein multi-time-scale kinetic simulations for the self-assembly processes of polyoxotungstates that comprise 22 orders of magnitude, from tens of femtoseconds to months of reaction time. This very large time span was required to reproduce very fast processes such as the acid/base equilibria (at 10-12 s), relatively slow reactions such as the formation of key clusters such as the metatungstate (at 103 s), and the very slow assembly of the decatungstate (at 106 s). Analysis of the kinetic data and of the reaction network topology shed light onto the details of the main reaction mechanisms, which explains the origin of kinetic and thermodynamic control followed by the reaction. Simulations at alkaline pH fully reproduce experimental evidence since clusters do not form under those conditions.

Environmental and economic assessment of a floating constructed wetland to rehabilitate eutrophicated waterways.

While the reduced carbon footprint of conventional constructed wetlands (CW) for wastewater treatment has been described in the literature, far less information is available on the economic performance of floating filters and their application for the treatment of other pressing environmental problems such as freshwater eutrophication. This investigation describes the technical characteristics and the environmental life cycle assessment (E-LCA) and a life cycle cost (LCC) analysis of a Typha domingensis floating constructed wetland (FCW) designed and constructed to rehabilitate eutrophicated waterways and which also produces biomass for animal feed. The analysis is based on a precise material, energy and economic inventory from a demonstration project built in the Alagón river basin (central Spain). The E-LCA followed a cradle-to-grave approach, used the EF3.0 impact assessment methodology and was referred to two complementary functional units related to the water treatment capacity of the floating filter: 1 m3 of treated water and 1 kg of N fixed, both over a 10-year operating cycle. Climate change emissions were estimated at 0.012 kg CO2 eq./m3, which included 0.082 kg CO2 eq./m3 caused by the construction, operation and decommissioning of the infrastructure, minus 0.070 kg CO2 eq./m3 credits from the production of fodder for animal feed. Considering its nitrogen uptake capacity, this may be represented as 0.845 kg CO2 eq./kg N. Most of this carbon footprint comes from the construction (63.2 %) and the operation (31.1 %) stages, with the former being dominated by auxiliary materials (mainly plastics and cereal straw) needed to build the infrastructure and the energy system (mainly PV panels). This same pattern is replicated in most other environmental categories and the aggregated single score. Further research is needed to quantify with precision direct CH4 and N2O emissions produced during the operation stage, whose contribution can be significant (up to 64.8 % over indirect LCA emissions). The LCC analysis resulted in discounted expenses over the 10-year cycle of 44,083 € and revenues derived from the sale of fodder for animal feed of 11,429 €, resulting in a net present value of 32,654 €. These expenses may be represented as 0.302 €/m3 of treated water (or 21.1 €/kg of N fixed). The monetary cost and environmental footprint per functional unit of floating CW are lower than those reported for other conventional small-scale wastewater treatment technologies.

Analysing associations between digitalization and the accomplishment of the Sustainable Development Goals.

Sustainability is a very complex concept made up of a multitude of interacting aspects that do not necessarily work synergistically with each other. The consequential outcome of cross-cutting drivers, such as digitalisation, is often difficult to assess, as the achievement of certain targets may also inadvertently hinder progress towards others. This investigation describes a comprehensive and systematic country-based analysis of statistical associations between digitalization and sustainability indicators operating at three different levels (i.e., index, goal and indicators). Results showed strong correlations between the composite indices for digitalization (IDI Development Index), sustainability (SDG Index from) and economic growth (GCI and GDP). However, the analysis of lower-level indicators provides a more ambiguous picture, with 2 of the sustainability goals and 22 % of the sustainability indicators included in the SDG Index showing negative associations with digitalisation. It appears that while synergies are generated in aspects related to economic and social sustainability, trade-offs occur in areas related to environmental protection such as climate change, depletion of natural resources and waste generation due to their negative associations with existing economic development models. These structural obstacles need to be acknowledged and adequately managed in order to ensuring harmonious and integral progress towards effective sustainability.

Rehabilitación pulmonar en pacientes con diagnóstico de fibrosis quística / Pulmonary rehabilitation in patients diagnosed with cystic fibrosis

La fibrosis quística (FQ) es una enfermedad genética que se hereda de forma autosómica recesiva, tiene características multiorgánicas y se presenta con mayor frecuencia en población caucásica. La disfunción respiratoria es la causa de muerte en cerca del 95% de los pacientes con FQ y una causa importante de morbilidad. Los programas de rehabilitación pulmonar en casos de FQ deben centrarse en las necesidades específicas de cada paciente, mejorar su tolerancia al ejercicio y su movilización de secreciones, disminuir el riesgo de complicaciones e impactar en su calidad de vida.

Cystic fibrosis (CF) is a genetic disease inherited in an autosomal recessive manner; it has multi-organ characteristics and occurs more frequently in the Caucasian population. Respiratory dysfunction is the cause of death in about 95% of CF patients and a major cause of morbidity. Pulmonary rehabilitation programs in CF cases should focus on each patient's specific needs, improve their exercise tolerance and mobilization of secretions, decrease the risk of complications, and impact their quality of life.

Descripción de la situación epidemiológica del cáncer vesical en Chile durante los años 2016 - 2022 / Description of the epidemiological situation of bladder cancer in Chile during the years 2016 - 2022

Introducción: El cáncer vesical es una neoplasia maligna común en hombres mayores de 55 años, que se ve propiciada principalmente por el tabaquismo y exposición ambiental ocupacional. Corresponde a la octava causa de muerte por cáncer a nivel mundial y es la decimocuarta causa de muerte en Chile, estando incluído en las Garantías Explícitas en Salud. Dado lo anterior, esta investigación busca recopilar datos y contribuir al conocimiento médico y la salud pública. Metodología: Estudio observacional descriptivo retrospectivo sobre defunciones por tumor maligno de la vejiga urinaria en Chile (a nivel nacional-regional). Datos analizados del DEIS entre 2016-2022. No se requirió consentimiento informado ni revisión ética. Uso de Microsoft Excel para el análisis. Resultados: Durante el periodo estudiado, las defunciones por tumor maligno de la vejiga urinaria en Chile mostraron un aumento en 2018 y una disminución a partir de 2019. La relación entre hombres y mujeres fue de aproximadamente 2:1. Las tasas de mortalidad por región disminuyeron en general, con aumentos en 2022 en regiones como Del Libertador B. O'higgins, Ñuble y Biobío. La región de Antofagasta tuvo la tasa más alta durante todo el periodo. El tipo de tumor más común fue el no especificado, con tasas variables a lo largo del tiempo. Discusión: Este trabajo destaca la importancia de fortalecer las medidas preventivas y terapéuticas del cáncer de vejiga en Chile, en que el tabaquismo y la contaminación minera son factores de riesgo significativos. Se ha determinado, que es común en adultos mayores predominantemente masculinos. Las tasas de mortalidad se han mantenido estáticas en los últimos años. Salvo entre los años 2020-2021, en que se registró una tendencia a la baja. Lo anterior, desprende lo importante de seguir investigando y desarrollando tratamientos efectivos, así protocolos de manejo y prevención.

Introduction: Bladder cancer is a common malignancy in men over 55 years of age, which is mainly caused by smoking and environmental occupation. It corresponds to the eighth cause of death from cancer worldwide and is the fourteenth cause of death in Chile, being included in the Explicit Health Guarantees. Given the above, this research seeks to collect data and contribute to medical knowledge and public health. Methodology: Retrospective descriptive observational study on deaths from malignant tumors of the urinary bladder in Chile (at the national-regional level). Data analyzed from the DEIS between 2016-2022. No informed consent or ethical review was required. Use of Microsoft Excel for analysis. Results: Retrospective descriptive observational study on deaths from malignant tumors of the urinary bladder in Chile (at the national-regional level). Data analyzed from the DEIS between 2016-2022. No informed consent or ethical review was required. Use of Microsoft Excel for analysis. Discussion: This work highlights the importance of strengthening preventive and therapeutic measures for bladder cancer in Chile, where smoking and mining contamination are significant risk factors. It has been determined that it is common in predominantly male older adults. Mortality rates have remained static in recent years. Except between the years 2020-2021, in which a downward trend was registered. The foregoing shows the importance of continuing to investigate and develop effective treatments, as well as management and prevention protocols.

Expanding the molecular versatility of an optogenetic switch in yeast.

In the budding yeast Saccharomyces cerevisiae, the FUN-LOV (FUNgal Light Oxygen and Voltage) optogenetic switch enables high levels of light-activated gene expression in a reversible and tunable fashion. The FUN-LOV components, under identical promoter and terminator sequences, are encoded in two different plasmids, which limits its future applications in wild and industrial yeast strains. In this work, we aim to expand the molecular versatility of the FUN-LOV switch to increase its biotechnological applications. Initially, we generated new variants of this system by replacing the promoter and terminator sequences and by cloning the system in a single plasmid (FUN-LOVSP). In a second step, we included the nourseothricin (Nat) or hygromycin (Hph) antibiotic resistances genes in the new FUN-LOVSP plasmid, generating two new variants (FUN-LOVSP-Nat and FUN-LOVSP-Hph), to allow selection after genome integration. Then, we compared the levels of light-activated expression for each FUN-LOV variants using the luciferase reporter gene in the BY4741 yeast strain. The results indicate that FUN-LOVSP-Nat and FUN-LOVSP-Hph, either episomally or genome integrated, reached higher levels of luciferase expression upon blue-light stimulation compared the original FUN-LOV system. Finally, we demonstrated the functionality of FUN-LOVSP-Hph in the 59A-EC1118 wine yeast strain, showing similar levels of reporter gene induction under blue-light respect to the laboratory strain, and with lower luciferase expression background in darkness condition. Altogether, the new FUN-LOV variants described here are functional in different yeast strains, expanding the biotechnological applications of this optogenetic tool.

Proposal of Combined Noise and Hand-Arm Vibration Index for Occupational Exposure: Application to a Study Case in the Olive Sector.

In many production and industrial sectors, workers are exposed to noise and hand-arm vibrations (HAV). European directives have established the maximum limit values or exposure action values for noise and vibration independently. However, in many cases, workers who endure hand-arm vibration also receive high noise levels. This research suggests a procedure to aid the establishment of precautionary measures for workers with simultaneous exposure to both physical agents. This procedure defines a combined index based on the energy doses for both noise and HAV. From this combined index, the suggested methodology allows a recommended exposure time for workers with simultaneous noise and HAV exposure to be calculated. This methodology can be adapted to tackle the relative importance assigned to both agents according to the safety manager and new knowledge on combined health effects. To test this method, a measurement campaign under real working conditions was conducted with workers from the olive fruit-harvesting sector, where a variety of hand-held machinery is used. The results of the study case show that the suggested procedure can obtain reliable exposure time recommendations for simultaneous noise and HAV exposures and is therefore a useful tool for establishing prevention measures.

Monitoring and Assessment of Indoor Environmental Conditions in Educational Building Using Building Information Modelling Methodology.

Managing indoor environmental quality (IEQ) is a challenge in educational buildings in the wake of the COVID-19 pandemic. Adequate indoor air quality is essential to ensure that indoor spaces are safe for students and teachers. In fact, poor IEQ can affect academic performance and student comfort. This study proposes a framework for integrating occupants' feedback into the building information modelling (BIM) methodology to assess indoor environmental conditions (thermal, acoustic and lighting) and the individual airborne virus transmission risk during teaching activities. The information contained in the parametric 3D BIM model and the algorithmic environment of Dynamo were used to develop the framework. The IEQ evaluation is based on sensor monitoring and a daily schedule, so the results show real problems of occupants' dissatisfaction. The output of the framework shows in which range the indoor environmental variables were (optimal, acceptable and unacceptable) and the probability of infection during each lecture class (whether or not 1% is exceeded). A case study was proposed to illustrate its application and validate it. The outcomes provide key information to support the decision-making process for managing IEQ and controlling individual airborne virus transmission risks. Long-term application could provide data that support the management of ventilation strategies and protocol redesign.

Modelling and visualization for the analysis and comprehension of the acoustic performance of buildings through the implementation of a building information modelling-based methodology.

Technical and technological advances have revolutionised the architecture, engineering, and construction industries in recent decades. Building information modelling (BIM) methodology has become essential in the process of information management and the development of building projects. This study aims to analyse the potential advantages of the implementation of BIM-based models for the acquisition of theoretical and procedural knowledge about building acoustics. This procedure was implemented as part of a problem-solving exercise in Science, Technology, Engineering, and Mathematics (STEM) university degrees. For this purpose, three-dimensional (3D) BIM models were generated to assess the contribution of their implementation in the process of visualization, comprehension, and analysis of the acoustic behaviour of buildings. The participants' experiences and satisfaction with the BIM models were measured through a questionnaire. The results showed a high level of satisfaction among the participants and good potential for the application of 3D models based on BIM methodology for the acquisition of knowledge and practical skills in building acoustics. These results highlight the potential of BIM models to provide information for understanding the procedure followed during data collection in the experimental analysis and to facilitate the understanding of system behavior.

Cysteine Oxidation in Proteins: Structure, Biophysics, and Simulation.

Cysteine side chains can exist in distinct oxidation states depending on the pH and redox potential of the environment, and cysteine oxidation plays important yet complex regulatory roles. Compared with the effects of post-translational modifications such as phosphorylation, the effects of oxidation of cysteine to sulfenic, sulfinic, and sulfonic acid on protein structure and function remain relatively poorly characterized. We present an analysis of the role of cysteine reactivity as a regulatory factor in proteins, emphasizing the interplay between electrostatics and redox potential as key determinants of the resulting oxidation state. A review of current computational approaches suggests underdeveloped areas of research for studying cysteine reactivity through molecular simulations.