Hasil untuk "Organic chemistry"

K. John-Alder

Objective To learn more about Biomedical Engineering and potentially obtain a lab position at the Tan Laboratory. I finished core classes for engineering and biology I took Engineering Calculus, General Chemistry and the Introductory Biology series. I learned a bit about synthetic and metabolic pathways in Bis2A. I also took Statistics and Upper-Division Economics. My professors were focused on using Excel to compute various statistics and spreadsheet calculations in Excel because that was what professionals were doing using the knowledge we learned in class. Thus, I am quite skilled in Excel. I continued on with classes, but my more relevant classes were organic chemistry, biochemistry, linear algebra, and econometrics. In organic chemistry, I learned about synthesis, NMR, IR, and I gained an understanding of how reaction mechanisms and protecting groups. In the last course of the series, the professor focused on bio-organic chemistry, which enabled me to better understand the reactions occurring in the human body. In biochemistry, I learned about the properties of the 20 amino acids, about protein purification, and about catalysts, enzymes, and how proteins function. In econometrics and linear algebra, I learned more about data analysis and how to compute regressions and other basic data analysis. My coursework was supplemented by learning a bit about Matlab and Stata. Over 300 hours of experience and community service from High School at UCI Med Center. I was a distinguished volunteer because I was the first volunteer to receive a thank you letter in all of the volunteer department's history. At UCD Med Center, I volunteered in the SICU. I am learning more about patient interactions, patient care, as well as secretarial work like answering phones and keeping track of multiple calls at once. With the College of Biology, I am currently enrolled in the Peer-Mentorship Program, where I offer advice to a freshman mentee to ease the transition from high school to college. I learned about what it takes to be a good role model and inspiration, and I intend to continue inspiring others in my life.\

M. Ghadiri, J. Granja, R. Milligan et al.

Stoyan Zagorchev, Mina Todorova, Mina Pencheva et al.

The use of styrylium dyes as organic nonlinear optical materials in many photonics domains has been the subject of research for decades. It has been noted that over time, research has also looked into the biological activity of styrylium dyes, namely their antibacterial effects, as well as attempts to establish links between structure and property by choosing particular structural pieces. These investigations’ scope is still very limited. Therefore, our main goal was to synthesize a styrylium compound with antimicrobial potential. A novel styrylquinolinium compound (<b>D</b>) was synthesized using Knoevenagel condensation. Spectroscopic techniques, including IR, 1D and 2D NMR (COSY, HSQC, and HMBC), HRMS spectra, and X-ray analysis, were used to confirm its structure. The antimicrobial and anti-inflammatory activity of the compound was assessed. The compound was found to have very good antimicrobial activity against five Gram-positive strains, three Gram-negative strains, and fungi. The most pronounced effect of the compound was against <i>Escherichia coli</i> and <i>Pseudomonas aeruginosa</i>. The compound’s anti-inflammatory activity was evaluated through its ex vivo immunohistochemistry. DFT calculations, such as geometry optimization, Molecular Electrostatic Potential (MEP), HOMO–LUMO, reactivity parameters and molecular docking simulation were applied to investigate the electronic features of the compound and confirm the biological activity. The compound (<b>D</b>) demonstrated a promising antibacterial and immunomodulatory profile. Its ability to induce IL-1β and at the same time moderately reduce NOS3 can be considered as a controlled adaptation of the immune response, especially in cases requiring local immune activation. Docking simulation revealed that (<b>D</b>) binds effectively to the active site of the bacterial protein, supporting the experimental findings of the compound’s antibacterial activity.

Meriem Guellout, Zineb Guellout, Hani Belhadj et al.

Arid and semi-arid soils represent extreme habitats where microbial life is constrained by high temperature, low water availability, salinity, and nutrient limitation, yet these ecosystems harbor unique bacterial communities that sustain key ecological processes. To explore the diversity and functional potential of prokaryotic assemblages in Algerian drylands, we compared soils from three contrasting sites: The Oasis of Djanet (RM1), the hyper-arid Tassili of Djanet desert (RM2), and the semi-arid El Ouricia forest in Sétif (RM3). Physicochemical analyses revealed strong environmental gradients: RM2 exhibited the highest pH (8.66), electrical conductivity (11.7 dS/m), and sand fraction (56%), whereas RM3 displayed the greatest moisture (10.9%), organic matter (7.6%), and calcium carbonate (20.7%) content, with RM1 generally showing intermediate levels. High-throughput 16S rRNA gene sequencing generated >60,000 effective reads per sample with sufficient coverage (>0.99). Alpha diversity indices indicated the highest bacterial richness and diversity in RM2 (Chao1 = 3144, Shannon = 10.0), while RM3 showed lower evenness and the dominance of a few taxa. Across sites, 66 phyla and 551 genera were detected, dominated by <i>Actinobacteriota</i> (38–45%) and <i>Chloroflexi</i> (13–44%), with <i>Proteobacteria</i> declining from RM1 (17.5%) to RM3 (3.3%). Venn analysis revealed limited overlap, with only 58 operational taxonomic units shared among all sites, suggesting highly habitat-specific communities. Predictive functional profiling (PICRUSt2, Tax4Fun, FAPROTAX) indicated metabolism as the dominant functional category (≈50% of KEGG Level-1), with carbohydrate and amino acid metabolism forming the metabolic backbone. Notably, transport functions (ABC transporters), lipid metabolism, and amino acid degradation pathways were enriched in RM2–RM3, consistent with adaptation to osmotic stress, nutrient limitation, and energy conservation under aridity. Collectively, these findings demonstrate that Algerian arid and semi-arid soils host diverse, site-specific bacterial communities whose functional repertoires are strongly shaped by soil chemistry and climate, highlighting their ecological and biotechnological potential.

Ricardo Vega, Connor Mattson, Kevin Zhu et al.

Swarm robotics has potential for a wide variety of applications, but real-world deployments remain rare due to the difficulty of predicting emergent behaviors arising from simple local interactions. Traditional engineering approaches design controllers to achieve desired macroscopic outcomes under idealized conditions, while agent-based and artificial life studies explore emergent phenomena in a bottom-up, exploratory manner. In this work, we introduce Analytical Swarm Chemistry, a framework that integrates concepts from engineering, agent-based and artificial life research, and chemistry. This framework combines macrostate definitions with phase diagram analysis to systematically explore how swarm parameters influence emergent behavior. Inspired by concepts from chemistry, the framework treats parameters like thermodynamic variables, enabling visualization of regions in parameter space that give rise to specific behaviors. Applying this framework to agents with minimally viable capabilities, we identify sufficient conditions for behaviors such as milling and diffusion and uncover regions of the parameter space that reliably produce these behaviors. Preliminary validation on real robots demonstrates that these regions correspond to observable behaviors in practice. By providing a principled, interpretable approach, this framework lays the groundwork for predictable and reliable emergent behavior in real-world swarm systems.

Serik D. Fazylov, Oralgazy A. Nurkenov, Zhangeldy S. Nurmaganbetov et al.

In this study, the synthesis and properties of β-cyclodextrin-functionalized silver nanoparticles and their loading with a drug component are considered. β-Cyclodextrin was used as a reducing agent and stabilizer in the preparation of silver nanoparticles. The use of β-CD-AgNPs in loading molecules of the alkaloid cytisine (Cz) and its O,O-dimethyl-N-cytisinilphosphate (CzP) derivative, which have pronounced antiviral properties, was studied. The formation of β-CD-Cz-AgNPs and β-CD-CzP-AgNPs was confirmed by UV spectroscopy and X-ray diffraction spectroscopy. Scanning electron microscopy and transmission electron microscopy showed that the obtained β-CD-Cz-AgNP and β-CD-CzP-AgNP nanocomposites were well dispersed with particle sizes in the range of 3–20 nm. ¹H-, ¹³C-NMR and COSY, HMQC, HMBC and Fourier transform infrared spectroscopy revealed the reduction and encapsulation of AgNPs by β-Cz, and the TEM imaging results showed an increase in the size of nanoparticles after the introduction of cytisine and its phosphorus derivative. The kinetic parameters of the thermal degradation process of β-CD, Cz, CzP and their inclusion complexes Cz(CzP)-β-CD-AgNPs under isothermal conditions, which ensure the preservation of the kinetic triplet, were determined. The differences in the mechanism of thermal decomposition of the studied materials are described by the parameters of the Šesták–Berggren model (m and n), which demonstrated differences for different compounds: for β-CD, the values of the parameters m and n are 0.47 and 0.53, respectively, while for CzP-β-CD-AgNPs they reach values of 0.66 and 1.34. These results indicate differences in the mechanism of thermal decomposition of the studied materials.

Christian Guzman Ruiz, Matthew Dawson, Mario C. Acosta et al.

Atmospheric models demand a lot of computational power and solving the chemical processes is one of its most computationally intensive components. This work shows how to improve the computational performance of the Multiscale Online Nonhydrostatic AtmospheRe CHemistry model (MONARCH), a chemical weather prediction system developed by the Barcelona Supercomputing Center. The model implements the new flexible external package Chemistry Across Multiple Phases (CAMP) for the solving of gas- and aerosol-phase chemical processes, that allows multiple chemical processes to be solved simultaneously as a single system. We introduce a novel strategy to simultaneously solve multiple instances of a chemical mechanism, represented in the model as grid-cells, obtaining a speedup up to 9x using thousands of cells. In addition, we present a GPU strategy for the most time-consuming function of CAMP. The GPU version achieves up to 1.2x speedup compared to CPU. Also, we optimize the memory access in the GPU to increase its speedup up to 1.7x.

Javiera K. Díaz-Berríos, Viviana V. Guzmán, Catherine Walsh et al.

Most stars are born in stellar clusters and their protoplanetary disks, which are the birthplaces of planets, can therefore be affected by the radiation of nearby massive stars. However, little is known about the chemistry of externally irradiated disks, including whether or not their properties are similar to the so-far better-studied isolated disks. Motivated by this question, we present ALMA Band 6 observations of two irradiated Class II protoplanetary disks in the outskirts of the Orion Nebula Cluster (ONC) to explore the chemical composition of disks exposed to (external) FUV radiation fields: the 216-0939 disk and the binary system 253-1536A/B, which are exposed to radiation fields of $10^2-10^3$ times the average interstellar radiation field. We detect lines from CO isotopologues, HCN, H$_2$CO, and C$_2$H toward both protoplanetary disks. Based on the observed disk-integrated line fluxes and flux ratios, we do not find significant differences between isolated and irradiated disks. The observed differences seem to be more closely related to the different stellar masses than to the external radiation field. This suggests that these disks are far enough away from the massive Trapezium stars, that their chemistry is no longer affected by external FUV radiation. Additional observations towards lower-mass disks and disks closer to the massive Trapezium stars are required to elucidate the level of external radiation required to make an impact on the chemistry of planet formation in different kinds of disks.

Triet M. Pham, Morgan G. Howard, Shane M. Carey et al.

Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) is a human pathogenic virus that encodes for a helicase (<i>SC2</i>Hel) that is essential for viral replication. <i>SC2</i>Hel has the ability to unravel dsRNA or dsDNA in an NTP-dependent manner from the 5′ to 3′ directionality. The standard helicase assay from studies involving SARS-CoV and SARS-CoV-2 have relied on the concept of fluorescence resonance energy transfer. Adding to the collection of helicase assays, herein, we have developed a novel tetrazolium-based colorimetric assay system for the detection of ADP that is produced via <i>SC2</i>Hel activity. This <i>SC2</i>Hel assay combines three enzyme-coupled steps involving the ADP-dependent <i>Thermococcus litoralis</i> glucokinase (<i>Tl</i>GlcK), <i>Leuconostoc mesenteroides</i> glucose-6-phosphate dehydrogenase (<i>Lm</i>G6PDH), and <i>Clostridium kluyveri</i> diaphorase (<i>Ck</i>DIA). Iodonitrotetrazolium chloride (INT), a colorimetric tetrazolium reagent, was used in the final step of the assay that converted into INT-formazan during reduction. INT-formazan in the assay’s buffered solution at pH 7.6 exhibited an intense colorimetric response at a wavelength maximum of 505 nm. The assay exhibited excellent performance characteristics as it revealed a Z’ factor of 0.87 and it has the potential to be further adopted into high-throughput screening studies for therapeutic drug discovery research.

Guglielmo Mazzola

This Perspective focuses on the several overlaps between quantum algorithms and Monte Carlo methods in the domains of physics and chemistry. We will analyze the challenges and possibilities of integrating established quantum Monte Carlo solutions in quantum algorithms. These include refined energy estimators, parameter optimization, real and imaginary-time dynamics, and variational circuits. Conversely, we will review new ideas in utilizing quantum hardware to accelerate the sampling in statistical classical models, with applications in physics, chemistry, optimization, and machine learning. This review aims to be accessible to both communities and intends to foster further algorithmic developments at the intersection of quantum computing and Monte Carlo methods. Most of the works discussed in this Perspective have emerged within the last two years, indicating a rapidly growing interest in this promising area of research.

Victor P. Debattista, David J. Liddicott, Oscar A. Gonzalez et al.

In Paper I we showed that clumps in high-redshift galaxies, having a high star formation rate density (Σ_SFR), produce disks with two tracks in the [Fe/H]-[α/Fe] chemical space, similar to that of the Milky Way's (MW's) thin + thick disks. Here we investigate the effect of clumps on the bulge's chemistry. The chemistry of the MW's bulge is comprised of a single track with two density peaks separated by a trough. We show that the bulge chemistry of an N-body + smoothed particle hydrodynamics clumpy simulation also has a single track. Star formation within the bulge is itself in the high-Σ_SFR clumpy mode, which ensures that the bulge's chemical track follows that of the thick disk at low [Fe/H] and then extends to high [Fe/H], where it peaks. The peak at low metallicity instead is comprised of a mixture of in-situ stars and stars accreted via clumps. As a result, the trough between the peaks occurs at the end of the thick disk track. We find that the high-metallicity peak dominates near the mid-plane and declines in relative importance with height, as in the MW. The bulge is already rapidly rotating by the end of the clump epoch, with higher rotation at low [α/Fe]. Thus clumpy star formation is able to simultaneously explain the chemodynamic trends of the MW's bulge, thin + thick disks and the Splash.

Katarzyna Sykłowska-Baranek, Małgorzata Gaweł, Łukasz Kuźma et al.

The in vitro cultures of <i>Rindera graeca</i>, a rare endemic plant, were developed as a sustainable source of phenolic acids. Various shoot and root cultures were established and scaled up in a sprinkle bioreactor. A multiplication rate of 7.2 shoots per explant was achieved. HPLC–PDA–ESI–HRMS analysis revealed the presence of rosmarinic acid (RA) and lithospermic acid B (LAB) as the main secondary metabolites in both the shoot and root cultures. The maximum RA (30.0 ± 3.2 mg/g DW) and LAB (49.3 ± 15.5 mg/g DW) yields were determined in root-regenerated shoots. The strongest free radical scavenging activity (87.4 ± 1.1%), according to 2,2-diphenyl-1-picrylhydrazyl-hydrate assay, was noted for roots cultivated in a DCR medium. The highest reducing power (2.3 µM ± 0.4 TE/g DW), determined by the ferric-reducing antioxidant power assay, was noted for shoots cultivated on an SH medium containing 0.5 mg/L 6-benzylaminopurine. A genetic analysis performed using random amplified polymorphic DNA and start codon targeted markers revealed genetic variation of 62.8% to 96.5% among the investigated shoots and roots. This variability reflects the capacity of cultivated shoots and roots to produce phenolic compounds.

A. T. Lambe, B. Bai, M. Takeuchi et al.

<p>We present a novel photolytic source of gas-phase <span class="inline-formula">NO₃</span> suitable for use in atmospheric chemistry studies that has several advantages over traditional sources that utilize <span class="inline-formula">NO₂</span> <span class="inline-formula">+</span> <span class="inline-formula">O₃</span> reactions and/or thermal dissociation of dinitrogen pentoxide (<span class="inline-formula">N₂O₅</span>). The method generates <span class="inline-formula">NO₃</span> via irradiation of aerated aqueous solutions of ceric ammonium nitrate (CAN, <span class="inline-formula">(NH₄)₂Ce(NO₃)₆</span>) and nitric acid (<span class="inline-formula">HNO₃</span>) or sodium nitrate (<span class="inline-formula">NaNO₃</span>). We present experimental and model characterization of the <span class="inline-formula">NO₃</span> formation potential of irradiated CAN <span class="inline-formula"><math xmlns="http://www.w3.org/1998/Math/MathML" id="M12" display="inline" overflow="scroll" dspmath="mathml"><mo>/</mo></math><span><svg:svg xmlns:svg="http://www.w3.org/2000/svg" width="8pt" height="14pt" class="svg-formula" dspmath="mathimg" md5hash="6bfc4ae3491d603d986b6e1d0e6866cf"><svg:image xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="acp-23-13869-2023-ie00001.svg" width="8pt" height="14pt" src="acp-23-13869-2023-ie00001.png"/></svg:svg></span></span> <span class="inline-formula">HNO₃</span> and CAN <span class="inline-formula"><math xmlns="http://www.w3.org/1998/Math/MathML" id="M14" display="inline" overflow="scroll" dspmath="mathml"><mo>/</mo></math><span><svg:svg xmlns:svg="http://www.w3.org/2000/svg" width="8pt" height="14pt" class="svg-formula" dspmath="mathimg" md5hash="539a58614ea8688159b8effbc6d3da8d"><svg:image xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="acp-23-13869-2023-ie00002.svg" width="8pt" height="14pt" src="acp-23-13869-2023-ie00002.png"/></svg:svg></span></span> <span class="inline-formula">NaNO₃</span> mixtures containing [CAN] <span class="inline-formula">=</span> 10<span class="inline-formula">⁻³</span> to 1.0 M, [<span class="inline-formula">HNO₃</span>] <span class="inline-formula">=</span> 1.0 to 6.0 M, [<span class="inline-formula">NaNO₃</span>] <span class="inline-formula">=</span> 1.0 to 4.8 M, photon fluxes (<span class="inline-formula"><i>I</i></span>) ranging from 6.9 <span class="inline-formula">×</span> 10<span class="inline-formula">¹⁴</span> to 1.0 <span class="inline-formula">×</span> 10<span class="inline-formula">¹⁶</span> photons cm<span class="inline-formula">⁻²</span> s<span class="inline-formula">⁻¹</span>, and irradiation wavelengths ranging from 254 to 421 nm. <span class="inline-formula">NO₃</span> mixing ratios ranging from parts per billion to parts per million by volume were achieved using this method. At the CAN solubility limit, maximum [<span class="inline-formula">NO₃</span>] was achieved using [<span class="inline-formula">HNO₃</span>] <span class="inline-formula">≈</span> 3.0 to 6.0 M and UVA radiation (<span class="inline-formula"><i>λ</i>_max⁡</span> <span class="inline-formula">=</span> 369 nm) in CAN <span class="inline-formula"><math xmlns="http://www.w3.org/1998/Math/MathML" id="M35" display="inline" overflow="scroll" dspmath="mathml"><mo>/</mo></math><span><svg:svg xmlns:svg="http://www.w3.org/2000/svg" width="8pt" height="14pt" class="svg-formula" dspmath="mathimg" md5hash="07d7a1dd05fd1823c5d4d7644fe5a26c"><svg:image xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="acp-23-13869-2023-ie00003.svg" width="8pt" height="14pt" src="acp-23-13869-2023-ie00003.png"/></svg:svg></span></span> <span class="inline-formula">HNO₃</span> mixtures or [<span class="inline-formula">NaNO₃</span>] <span class="inline-formula">≥</span> 1.0 M and UVC radiation (<span class="inline-formula"><i>λ</i>_max⁡</span> <span class="inline-formula">=</span> 254 nm) in CAN <span class="inline-formula"><math xmlns="http://www.w3.org/1998/Math/MathML" id="M41" display="inline" overflow="scroll" dspmath="mathml"><mo>/</mo></math><span><svg:svg xmlns:svg="http://www.w3.org/2000/svg" width="8pt" height="14pt" class="svg-formula" dspmath="mathimg" md5hash="dec69c2f61a2c3df83845e73f901bed1"><svg:image xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="acp-23-13869-2023-ie00004.svg" width="8pt" height="14pt" src="acp-23-13869-2023-ie00004.png"/></svg:svg></span></span> <span class="inline-formula">NaNO₃</span> mixtures. Other reactive nitrogen (<span class="inline-formula">NO₂</span>, <span class="inline-formula">N₂O₄</span>, <span class="inline-formula">N₂O₅</span>, <span class="inline-formula">N₂O₆</span>, <span class="inline-formula">HNO₂</span>, <span class="inline-formula">HNO₃</span>, <span class="inline-formula">HNO₄</span>) and reactive oxygen (<span class="inline-formula">HO₂</span>, <span class="inline-formula">H₂O₂</span>) species obtained from the irradiation of ceric nitrate mixtures were measured using a <span class="inline-formula">NO_<i>x</i></span> analyzer and an iodide-adduct high-resolution time-of-flight chemical ionization mass spectrometer (HR-ToF-CIMS). To assess the applicability of the method for studies of <span class="inline-formula">NO₃</span>-initiated oxidative aging processes, we generated and measured the chemical composition of oxygenated volatile organic compounds (OVOCs) and secondary organic aerosol (SOA) from the <span class="inline-formula"><i>β</i></span>-pinene <span class="inline-formula">+</span> <span class="inline-formula">NO₃</span> reaction using a Filter Inlet for Gases and AEROsols (FIGAERO) coupled to the HR-ToF-CIMS.</p>

Klaus Schomäcker, Felix Dietlein, Sergio Muñoz Vázquez et al.

The interdisciplinary possibilities inherent in nuclear medicine offer an opportunity for the patient-centered development of radioactive pharmaceuticals based on specific research questions. This approach provides radiopharmaceutical manufacturers with a robust scientific foundation on which to navigate the regulatory requirements for drug approval laid down by the law. A vivid illustration of this interdisciplinary cooperation has been the development of a Zr-89-labeled PSMA ligand where reliable results have been obtained across various domains, including chemistry, radiochemistry, biochemistry, and preclinical research. This comprehensive process extended to feasibility studies conducted with carefully selected patients from a single nuclear medicine clinic. The approach demonstrates how far close collaboration between different disciplines within nuclear medicine can further the move towards patient-oriented radiopharmaceutical treatments while simultaneously meeting regulatory demands. With such a strategy, innovative radiopharmaceutical solutions can be brought to the market more swiftly and efficiently, in line with the needs of patients.

Xiao-Lei Yu, Xin Meng, Yi-Di Yan et al.

The naringin extraction process was optimised using response surface methodology (RSM). A central component design was adopted, which included four parameters: extraction temperature (X₁), material–liquid ratio (X₂), extraction time (X₃), and ultrasonic frequency (X₄) of 74.79 °C, 1.58 h, 1:56.51 g/mL, and 28.05 KHz, respectively. Based on these optimal extraction conditions, naringin was tested to verify the model’s accuracy. Naringin yield was 36.2502 mg/g, which was equivalent to the predicted yield of 36.0124 mg/g. DM101 macroporous adsorption resin was used to purify naringin. The effects of loading concentration, loading flow rate, and sample pH on the adsorption rate of naringin and the effect of ethanol concentration on the desorption rate of naringin were investigated. The optimum conditions for naringin purification using macroporous resins were determined. The optimal loading concentration, sample solution pH, and loading flow rate were 0.075 mg/mL, 3.5, and 1.5 mL/min, respectively. Three parallel tests were conducted under these conditions, and the average naringin yield was 77.5643%. Naringin’s structure was identified using infrared spectroscopy and nuclear magnetic resonance. In vitro determination of the lipid-lowering activity of naringin was also conducted. These results showed that naringin has potential applications as a functional food for lowering blood lipid levels.

Maria Zamyatina, Éric Hébrard, Benjamin Drummond et al.

Transport-induced quenching, i.e., the homogenisation of chemical abundances by atmospheric advection, is thought to occur in the atmospheres of hot gas giant exoplanets. While some numerical modelling of this process exists, the three-dimensional nature of transport-induced chemistry is underexplored. Here we present results of 3D cloud- and haze-free simulations of the atmospheres of HAT-P-11b, HD 189733b, HD 209458b, and WASP-17b including coupled hydrodynamics, radiative transfer and chemistry. Our simulations were performed with two chemical schemes: a chemical kinetics scheme, which is capable of capturing transport-induced quenching, and a simpler, more widely used chemical equilibrium scheme. We find that transport-induced quenching is predicted to occur in atmospheres of all planets in our sample; however, the extent to which it affects their synthetic spectra and phase curves varies from planet to planet. This implies that there is a "sweet spot" for the observability of signatures of transport-induced quenching, which is controlled by the interplay between the dynamics and chemistry.

Fabio Gosetti, Viviana Consonni, Davide Ballabio et al.

According to the 2021 World Drug Report, around 275 million people use drugs of abuse, and 36 million people suffer from addiction, fostering a thriving market for illicit substances. In Italy, 30,083 people were reported to the Judicial Authority for offenses in violation of the Italian Law D.P.R. 309/1990. These offences are sentenced after a qualitative–quantitative analysis of seized materials. Given the large quantity of seized drugs and the need to perform accurate analytical determinations, Italian forensic laboratories struggle to complete analyses in a short time, delaying the entire reporting process needed to achieve sentencing. For this purpose, an UHPLC-MS/MS-based platform was developed at the University of Milano-Bicocca to support law-enforcement authorities. Software was designed to easily manage street seizure acquisition, documentation registration, and sampling. A sensitive UHPLC-MS/MS method was fully validated for the quantification of the traditional illicit substances (cocaine, heroin, 6-MAM, morphine, amphetamine, methamphetamine, MDMA, ketamine, GHB, GBL, LSD, trans-∆9-THC, and THCA) at the ppb level. The final report is relayed to the Prefecture in 3–4 days, even within 24 h for urgent requests. The platform allows for semi-automatic data handling to minimize erroneous results for an accurate report generation by standardized procedures.

Shelby R. Khandasammy, Nathan R. Bartlett, Lenka Halámková et al.

Gunshot residue (GSR) is an important type of forensic trace evidence produced when a firearm is discharged. Currently, inorganic GSR particles are used for establishing the fact of shooting. The organic gunshot residue (OGSR) has been recently shown to have great potential for providing additional information vital for the crime scene investigation. Smokeless powder is the precursor to OGSR and one of its chemical components. In this study, Raman spectroscopy and chemometric modeling were used to analyze smokeless powder extracted from ammunition cartridge cases. The proposed hierarchical model demonstrated great potential for determining the manufacture and the bullet type based on the analysis of smokeless powder. Expanding the developed approach to the analysis of OGSR will be needed to make it a useful tool for law enforcement agencies.

Jarrod R. McClean, Nicholas C. Rubin, Joonho Lee et al.

With the rapid development of quantum technology, one of the leading applications is the simulation of chemistry. Interestingly, even before full scale quantum computers are available, quantum computer science has exhibited a remarkable string of results that directly impact what is possible in chemical simulation with any computer. Some of these results even impact our understanding of chemistry in the real world. In this perspective, we take the position that direct chemical simulation is best understood as a digital experiment. While on one hand this clarifies the power of quantum computers to extend our reach, it also shows us the limitations of taking such an approach too directly. Leveraging results that quantum computers cannot outpace the physical world, we build to the controversial stance that some chemical problems are best viewed as problems for which no algorithm can deliver their solution in general, known in computer science as undecidable problems. This has implications for the predictive power of thermodynamic models and topics like the ergodic hypothesis. However, we argue that this perspective is not defeatist, but rather helps shed light on the success of existing chemical models like transition state theory, molecular orbital theory, and thermodynamics as models that benefit from data. We contextualize recent results showing that data-augmented models are more powerful rote simulation. These results help us appreciate the success of traditional chemical theory and anticipate new models learned from experimental data. Not only can quantum computers provide data for such models, but they can extend the class and power of models that utilize data in fundamental ways. These discussions culminate in speculation on new ways for quantum computing and chemistry to interact and our perspective on the eventual roles of quantum computers in the future of chemistry.

Eduarde Rohner, Nevin Witman, Jesper Sohlmer et al.

Abstract Background The human L39X phospholamban (PLN) cardiomyopathic mutant has previously been reported as a null mutation but the detailed molecular pathways that lead to the complete lack of detectable protein remain to be clarified. Previous studies have shown the implication between an impaired cellular degradation homeostasis and cardiomyopathy development. Therefore, uncovering the underlying mechanism responsible for the lack of PLN protein has important implications in understanding the patient pathology, chronic human calcium dysregulation and aid the development of potential therapeutics. Methods A panel of mutant and wild-type reporter tagged PLN modified mRNA (modRNA) constructs were transfected in human embryonic stem cell-derived cardiomyocytes. Lysosomal and proteasomal chemical inhibitors were used together with cell imaging and protein analysis tools in order to dissect degradation pathways associated with expressed PLN constructs. Transcriptional profiling of the cardiomyocytes transfected by wild-type or L39X mutant PLN modRNA was analysed with bulk RNA sequencing. Results Our modRNA assay system revealed that transfected L39X mRNA was stable and actively translated in vitro but with only trace amount of protein detectable. Proteasomal inhibition of cardiomyocytes transfected with L39X mutant PLN modRNA showed a fourfold increase in protein expression levels. Additionally, RNA sequencing analysis of protein degradational pathways showed a significant distinct transcriptomic signature between wild-type and L39X mutant PLN modRNA transfected cardiomyocytes. Conclusion Our results demonstrate that the cardiomyopathic PLN null mutant L39X is rapidly, actively and specifically degraded by proteasomal pathways. Herein, and to the best of our knowledge, we report for the first time the usage of modified mRNAs to screen for and illuminate alternative molecular pathways found in genes associated with inherited cardiomyopathies.