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The composition of protoplanetary disks, and hence the initial conditions of planet formation, may be strongly influenced by the infall and thermal processing of material during the protostellar phase. Composition of dust and ice in protostellar envelopes, shaped by energetic processes driven by the protostar, serves as the fundamental building material for planets and complex organic molecules. As part of the JWST GO program, "Investigating Protostellar Accretion" (IPA), we observed an intermediate-mass protostar HOPS 370 (OMC2-FIR3) using NIRSpec/IFU and MIRI/MRS. This study presents the gas and ice phase chemical inventory revealed with the JWST in the spectral range of $\sim$2.9 to 28 $\mu$m and explores the spatial variation of volatile ice species in the protostellar envelope. We find evidence for thermal processing of ice species throughout the inner envelope. We present the first high-spatial resolution ($\sim 80$ au) maps of key volatile ice species H$_{2}$O, CO$_{2}$, $^{13}$CO$_2$, CO, and OCN$^-$, which reveal a highly structured and inhomogeneous density distribution of the protostellar envelope, with a deficiency of ice column density that coincides with the jet/outflow shocked knots. Further, we observe high relative crystallinity of H$_{2}$O ice around the shocked knot seen in the H$_2$ and OH wind/outflow, which can be explained by a lack of outer colder material in the envelope along the line of sight due to the irregular structure of the envelope. These observations show clear evidence of thermal processing of the ices in the inner envelope, close to the outflow cavity walls, heated by the luminous protostar., Comment: Submitted to ApJ. Main text:16 pages with 11 figures

The carbon isotope ratio is a powerful tool for studying the evolution of stellar systems. Recent detections of CO isotopologues in disks and exoplanet atmospheres pointed towards significant fractionation in these systems. In order to understand the evolution of this quantity, it is crucial to trace the isotope abundance from stellar nurseries to planetary systems. During the protostellar stage the multiple vibrational modes of CO$_2$ and CO ice provide a unique opportunity to examine the carbon isotope ratio in the solid state. Now with the sensitivity of the \textit{James Webb Space Telescope}, these absorption features have become accessible at high S/N in Solar-mass systems. We quantify the $^{12}$CO$_2$/$^{13}$CO$_2$ and the $^{12}$CO/$^{13}$CO isotope ratios in 17 class 0/I low mass protostars from the $^{12}$CO$_2$ combination modes (2.70 ${\mu}$m and 2.77 ${\mu}$m), the $^{12}$CO$_2$ stretching mode (4.27 ${\mu}$m), the $^{13}$CO$_2$ stretching mode (4.39 ${\mu}$m), the $^{12}$CO$_2$ bending mode (15.2 ${\mu}$m), the $^{12}$CO stretching mode (4.67 ${\mu}$m) and the $^{13}$CO stretching mode (4.78 ${\mu}$m) using JWST observations. We also report a detection of the $^{12}$CO overtone mode at 2.35 ${\mu}$m. The $^{12}$CO$_2$/$^{13}$CO$_2$ ratios are in agreement and we find mean ratios of 85 $\pm$ 23, 76 $\pm$ 12 and 97 $\pm$ 17 for the 2.70 ${\mu}$m, 4.27 ${\mu}$m and the 15.2 ${\mu}$m bands, respectively. The main source of uncertainty stem from the error on the band strengths. The $^{12}$CO/$^{13}$CO ratios derived from the 4.67 ${\mu}$m bands are consistent, albeit elevated with respect to the $^{12}$CO$_2$/$^{13}$CO$_2$ ratios and we find a mean ratio of 165 $\pm$ 52. These findings indicate that ices leave the pre-stellar stage with elevated carbon isotope ratios relative to the interstellar medium and that fractionation becomes significant during the later stages.

Protein-protein interactions (PPIs) play a crucial role in numerous biological processes. Developing methods that predict binding affinity changes under substitution mutations is fundamental for modelling and re-engineering biological systems. Deep learning is increasingly recognized as a powerful tool capable of bridging the gap between in-silico predictions and in-vitro observations. With this contribution, we propose eGRAL, a novel SE(3) equivariant graph neural network (eGNN) architecture designed for predicting binding affinity changes from multiple amino acid substitutions in protein complexes. eGRAL leverages residue, atomic and evolutionary scales, thanks to features extracted from protein large language models. To address the limited availability of large-scale affinity assays with structural information, we generate a simulated dataset comprising approximately 500,000 data points. Our model is pre-trained on this dataset, then fine-tuned and tested on experimental data.

This work aims to utilize the increased sensitivity and resolution of the JWST to quantify the HDO/H$_{2}$O ratio in ices toward young stellar objects (YSOs) and to determine if the HDO/H$_{2}$O ratios measured in the gas phase toward massive YSOs (MYSOs) are representative of the ratios in their ice envelopes. Two protostars observed in the Investigating Protostellar Accretion (IPA) program using JWST NIRSpec were analyzed: HOPS 370, an intermediate-mass YSO (IMYSO), and IRAS 20126+4104, a MYSO. The HDO ice toward these sources was detected above the 3$\sigma$ level and quantified via its 4.1 $\mu$m band. The contributions from the CH$_{3}$OH combination modes to the observed optical depth in this spectral region were constrained via the CH$_{3}$OH 3.53 $\mu$m band to ensure that the integrated optical depth of the HDO feature was not overestimated. H$_{2}$O ice was quantified via its 3 $\mu$m band. From these fits, ice HDO/H$_{2}$O abundance ratios of 4.6$\pm$1.8$\times$10$^{-3}$ and 2.6$\pm$1.2$\times$10$^{-3}$ are obtained for HOPS 370 and IRAS 20126+4104, respectively. The simultaneous detections of both crystalline HDO and crystalline H$_{2}$O corroborate the assignment of the observed feature at 4.1 $\mu$m to HDO ice. The ice HDO/H$_{2}$O ratios are similar to the highest reported gas HDO/H$_{2}$O ratios measured toward MYSOs as well as the hot inner regions of isolated low-mass protostars, suggesting that at least some of the gas HDO/H$_{2}$O ratios measured toward massive hot cores are representative of the HDO/H$_{2}$O ratios in ices. The need for an H$_{2}$O-rich CH$_{3}$OH component in the CH$_{3}$OH ice analysis supports recent experimental and observational results that indicate that some CH$_{3}$OH ice may form prior to the CO freeze-out stage in H$_{2}$O-rich ice layers., Comment: Accepted for publication in A&A. 23 pages, 17 figures, 10 tables

Accretion and ejection sets the outcome of the star and planet formation process. The mid-infrared wavelength range offers key tracers of those processes that were difficult to detect and spatially resolve in protostars until now. We aim to characterize the interplay between accretion and ejection in the low-mass Class I protobinary system TMC1, comprising two young stellar objects: TMC1-W and TMC1-E with 85 au separation. With the {\it James Webb} Space Telescope (JWST) - Mid-Infrared Instrument (MIRI) observations in 5 - 28 $\mu$m range, we measure intensities of emission lines of H$_2$, atoms and ions, e.g., [Fe II] and [Ne II], and HI recombination lines. We detect H$_2$ outflow coming from TMC1-E, with no significant H$_2$ emission from TMC1-W. The H$_2$ emission from TMC1-E outflow appears narrow and extends to wider opening angles with decreasing E$_{up}$ from S(8) to S(1) rotational transitions, indicating a disk wind origin. The outflow from TMC1-E protostar shows spatially extended emission lines of [Ne II], [Ne III], [Ar II], and [Ar III], with their line ratios consistent with UV radiation as a source of ionization. With ALMA, we detect accretion streamer infalling from $>$ 1000 au scales onto the TMC1-E component. TMC1-W protostar powers a collimated jet, detected with [Fe II] and [Ni II] consistent with energetic flow. A much weaker ionized jet is observed from TMC1-E. TMC1-W is associated with strong emission from hydrogen recombination lines, tracing the accretion onto the young star. Observations of a binary Class I protostellar system show that the two processes are clearly intertwined, with accretion from the envelope onto the disk influencing a wide-angle wind ejected on disk scales, while accretion from the protostellar disk onto the protostar is associated with the source launching a collimated high-velocity jet within the innermost regions of the disk., Comment: 18 pages, 13 figures, accepted for publication in Astronomy and Astrophysics

The structure and composition of simple ices can be modified during stellar evolution by protostellar heating. Key to understanding the involved processes are thermal and chemical tracers that can diagnose the history and environment of the ice. The 15.2 $\mu$m bending mode of $^{12}$CO$_2$ has proven to be a valuable tracer of ice heating events but suffers from grain shape and size effects. A viable alternative tracer is the weaker $^{13}$CO$_2$ isotopologue band at 4.39 $\mu$m which has now become accessible at high S/N with the $\textit{James Webb}$ Space Telescope (JWST). We present JWST NIRSpec observations of $^{13}$CO$_2$ ice in five deeply embedded Class 0 sources spanning a wide range in luminosities (0.2 - 10$^4$ L$_{\odot}$ ) taken as part of the Investigating Protostellar Accretion Across the Mass Spectrum (IPA) program. The band profiles vary significantly, with the most luminous sources showing a distinct narrow peak at 4.38 $\mu$m. We first apply a phenomenological approach and show that a minimum of 3-4 Gaussian profiles are needed to fit the $^{13}$CO$_2$ absorption feature. We then combine these findings with laboratory data and show that a 15.2 $\mu$m $^{12}$CO$_2$ band inspired five-component decomposition can be applied for the isotopologue band where each component is representative of CO$_2$ ice in a specific molecular environment. The final solution consists of cold mixtures of CO$_2$ with CH$_3$OH, H$_2$O and CO as well as segregated heated pure CO$_2$ ice. Our results are in agreement with previous studies of the $^{12}$CO$_2$ ice band, further confirming that $^{13}$CO$_{2}$ is a useful alternative tracer of protostellar heating events. We also propose an alternative solution consisting only of heated CO$_2$:CH$_3$OH and CO$_2$:H$_2$O ices and warm pure CO$_2$ ice for decomposing the ice profiles of the two most luminous sources in our sample.

Nitrogen-bearing complex organic molecules have been commonly detected in the gas phase but not yet in interstellar ices. This has led to the long-standing question of whether these molecules form in the gas phase or in ices. $\textit{James Webb}$ Space Telescope ($\textit{JWST}$) offers the sensitivity, spectral resolution, and wavelength coverage needed to detect them in ices and investigate whether their abundance ratios are similar in gas and ice. We report the first tentative detection of CH$_3$CN, C$_2$H$_5$CN, and the simple molecule, N$_2$O, based on the CN-stretch band in interstellar ices toward three (HOPS 153, HOPS 370, and IRAS 20126+4104) out of the five protostellar systems observed as part of the Investigating Protostellar Accretion (IPA) GO program with $\textit{JWST}$-NIRSpec. We also provide upper limits for the two other sources with smaller luminosities in the sample. We detect OCN$^-$ in the ices of all sources with typical CH$_3$CN/OCN$^-$ ratios of around 1. Ice and gas column density ratios of the nitrogen-bearing species with respect to each other are better matched than those with respect to methanol, which are a factor of ${\sim}5$ larger in the ices than the gas. We attribute the elevated ice column densities with respect to methanol to the difference in snowline locations of nitrogen-bearing molecules and of methanol, biasing the gas-phase observations toward fewer nitrogen-bearing molecules. Moreover, we find tentative evidence for enhancement of OCN$^-$, CH$_3$CN, and C$_2$H$_5$CN in warmer ices, although formation of these molecules likely starts along with methanol in the cold prestellar phase. Future surveys combining NIRSpec and MIRI, and additional laboratory spectroscopic measurements of C$_2$H$_5$CN ice, are necessary for robust detection and conclusions on the formation history of complex cyanides., Comment: Accepted for publication in A&A