Influence of a magnetic field on the viscosity of a dilute gas consisting of linear molecules.

The viscomagnetic effect for two linear molecules, N2 and CO2, has been calculated in the dilute-gas limit directly from the most accurate ab initio intermolecular potential energy surfaces presently available. The calculations were performed by means of the classical trajectory method in the temperature range from 70 K to 3000 K for N2 and 100 K to 2000 K for CO2, and agreement with the available experimental data is exceptionally good. Above room temperature, where no experimental data are available, the calculations provide the first quantitative information on the magnitude and the behavior of the viscomagnetic effect for these gases. In the presence of a magnetic field, the viscosities of nitrogen and carbon dioxide decrease by at most 0.3% and 0.7%, respectively. The results demonstrate that the viscomagnetic effect is dominated by the contribution of the jj¯ polarization at all temperatures, which shows that the alignment of the rotational axes of the molecules in the presence of a magnetic field is primarily responsible for the viscomagnetic effect

The tarantula toxin GxTx detains K+ channel gating charges in their resting conformation.

Allosteric ligands modulate protein activity by altering the energy landscape of conformational space in ligand-protein complexes. Here we investigate how ligand binding to a K+ channel's voltage sensor allosterically modulates opening of its K+-conductive pore. The tarantula venom peptide guangxitoxin-1E (GxTx) binds to the voltage sensors of the rat voltage-gated K+ (Kv) channel Kv2.1 and acts as a partial inverse agonist. When bound to GxTx, Kv2.1 activates more slowly, deactivates more rapidly, and requires more positive voltage to reach the same K+-conductance as the unbound channel. Further, activation kinetics are more sigmoidal, indicating that multiple conformational changes coupled to opening are modulated. Single-channel current amplitudes reveal that each channel opens to full conductance when GxTx is bound. Inhibition of Kv2.1 channels by GxTx results from decreased open probability due to increased occurrence of long-lived closed states; the time constant of the final pore opening step itself is not impacted by GxTx. When intracellular potential is less than 0 mV, GxTx traps the gating charges on Kv2.1's voltage sensors in their most intracellular position. Gating charges translocate at positive voltages, however, indicating that GxTx stabilizes the most intracellular conformation of the voltage sensors (their resting conformation). Kinetic modeling suggests a modulatory mechanism: GxTx reduces the probability of voltage sensors activating, giving the pore opening step less frequent opportunities to occur. This mechanism results in K+-conductance activation kinetics that are voltage-dependent, even if pore opening (the rate-limiting step) has no inherent voltage dependence. We conclude that GxTx stabilizes voltage sensors in a resting conformation, and inhibits K+ currents by limiting opportunities for the channel pore to open, but has little, if any, direct effect on the microscopic kinetics of pore opening. The impact of GxTx on channel gating suggests that Kv2.1's pore opening step does not involve movement of its voltage sensors

A knowledge graph embeddings based approach for author name disambiguation using literals

Scholarly data is growing continuously containing information about the articles from a plethora of venues including conferences, journals, etc. Many initiatives have been taken to make scholarly data available in the form of Knowledge Graphs (KGs). These efforts to standardize these data and make them accessible have also led to many challenges such as exploration of scholarly articles, ambiguous authors, etc. This study more specifically targets the problem of Author Name Disambiguation (AND) on Scholarly KGs and presents a novel framework, Literally Author Name Disambiguation (LAND), which utilizes Knowledge Graph Embeddings (KGEs) using multimodal literal information generated from these KGs. This framework is based on three components: (1) multimodal KGEs, (2) a blocking procedure, and finally, (3) hierarchical Agglomerative Clustering. Extensive experiments have been conducted on two newly created KGs: (i) KG containing information from Scientometrics Journal from 1978 onwards (OC-782K), and (ii) a KG extracted from a well-known benchmark for AND provided by AMiner (AMiner-534K). The results show that our proposed architecture outperforms our baselines of 8–14% in terms of F1 score and shows competitive performances on a challenging benchmark such as AMiner. The code and the datasets are publicly available through Github (https://github.com/sntcristian/and-kge) and Zenodo (https://doi.org/10.5281/zenodo.6309855) respectively

Synthetic Analogues of the Snail Toxin 6-Bromo-2-mercaptotryptamine Dimer (BrMT) Reveal That Lipid Bilayer Perturbation Does Not Underlie Its Modulation of Voltage-Gated Potassium Channels

Drugs do not act solely by canonical ligand–receptor binding interactions. Amphiphilic drugs partition into membranes, thereby perturbing bulk lipid bilayer properties and possibly altering the function of membrane proteins. Distinguishing membrane perturbation from more direct protein–ligand interactions is an ongoing challenge in chemical biology. Herein, we present one strategy for doing so, using dimeric 6-bromo-2-mercaptotryptamine (BrMT) and synthetic analogues. BrMT is a chemically unstable marine snail toxin that has unique effects on voltage-gated K+ channel proteins, making it an attractive medicinal chemistry lead. BrMT is amphiphilic and perturbs lipid bilayers, raising the question of whether its action against K+ channels is merely a manifestation of membrane perturbation. To determine whether medicinal chemistry approaches to improve BrMT might be viable, we synthesized BrMT and 11 analogues and determined their activities in parallel assays measuring K+ channel activity and lipid bilayer properties. Structure–activity relationships were determined for modulation of the Kv1.4 channel, bilayer partitioning, and bilayer perturbation. Neither membrane partitioning nor bilayer perturbation correlates with K+ channel modulation. We conclude that BrMT’s membrane interactions are not critical for its inhibition of Kv1.4 activation. Further, we found that alkyl or ether linkages can replace the chemically labile disulfide bond in the BrMT pharmacophore, and we identified additional regions of the scaffold that are amenable to chemical modification. Our work demonstrates a strategy for determining if drugs act by specific interactions or bilayer-dependent mechanisms, and chemically stable modulators of Kv1 channels are reported

Alterations of Central Liver Metabolism of Pediatric Patients with Non-Alcoholic Fatty Liver Disease

Non-alcoholic fatty liver disease (NAFLD) is the most common chronic liver disease in children and is associated with overweight and insulin resistance (IR). Almost nothing is known about in vivo alterations of liver metabolism in NAFLD, especially in the early stages of non-alcoholic steatohepatitis (NASH). Here, we used a complex mathematical model of liver metabolism to quantify the central hepatic metabolic functions of 71 children with biopsy-proven NAFLD. For each patient, a personalized model variant was generated based on enzyme abundances determined by mass spectroscopy. Our analysis revealed statistically significant alterations in the hepatic carbohydrate, lipid, and ammonia metabolism, which increased with the degree of obesity and severity of NAFLD. Histologic features of NASH and IR displayed opposing associations with changes in carbohydrate and lipid metabolism but synergistically decreased urea synthesis in favor of the increased release of glutamine, a driver of liver fibrosis. Taken together, our study reveals already significant alterations in the NASH liver of pediatric patients, which, however, are differently modulated by the simultaneous presence of IR

The Quantum Mellin transform

We uncover a new type of unitary operation for quantum mechanics on the half-line which yields a transformation to ``Hyperbolic phase space''. We show that this new unitary change of basis from the position x on the half line to the Hyperbolic momentum $p_\eta$, transforms the wavefunction via a Mellin transform on to the critial line $s=1/2-ip_\eta$. We utilise this new transform to find quantum wavefunctions whose Hyperbolic momentum representation approximate a class of higher transcendental functions, and in particular, approximate the Riemann Zeta function. We finally give possible physical realisations to perform an indirect measurement of the Hyperbolic momentum of a quantum system on the half-line.Comment: 23 pages, 6 Figure

In-medium modifications of the ππ\pi\pi interaction in photon-induced reactions

Differential cross sections of the reactions $(\gamma,\pi^\circ\pi^\circ)$ and $(\gamma,\pi^\circ\pi^++\pi^\circ\pi^-)$ have been measured for several nuclei ($^1$H,$^{12}$C, and $^{\rm nat}$Pb) at an incident-photon energy of $E_{\gamma}$=400-460 MeV at the tagged-photon facility at MAMI-B using the TAPS spectrometer. A significant nuclear-mass dependence of the $\pi\pi$ invariant-mass distribution is found in the $\pi^\circ\pi^\circ$ channel. This dependence is not observed in the $\pi^\circ\pi^{+/-}$ channel and is consistent with an in-medium modification of the $\pi\pi$ interaction in the $I$=$J$=0 channel. The data are compared to $\pi$-induced measurements and to calculations within a chiral-unitary approach

Halo Excitation of 6^6He in Inelastic and Charge-Exchange Reactions

Four-body distorted wave theory appropriate for nucleon-nucleus reactions leading to 3-body continuum excitations of two-neutron Borromean halo nuclei is developed. The peculiarities of the halo bound state and 3-body continuum are fully taken into account by using the method of hyperspherical harmonics. The procedure is applied for A=6 test-bench nuclei; thus we report detailed studies of inclusive cross sections for inelastic $^6$He(p,p')$^6$He$^*$ and charge-exchange $^6$Li(n,p)$^6$He$^*$ reactions at nucleon energy 50 MeV. The theoretical low-energy spectra exhibit two resonance-like structures. The first (narrow) is the excitation of the well-known $2^+$ three-body resonance. The second (broad) bump is a composition of overlapping soft modes of multipolarities $1^-, 2^+, 1^+, 0^+$ whose relative weights depend on transferred momentum and reaction type. Inelastic scattering is the most selective tool for studying the soft dipole excitation mode.Comment: Submitted to Phys. Rev. C., 11 figures using eps

Additively Manufactured RCS for Small Satellites and Landers

After a fifty year absence, NASA’s return to the lunar surface under the Artemis Program – for long term human exploration and utilization – is driving commercial and academic opportunities for small satellite and small lander platforms (e.g., Commercial Lunar Payload Services program – CLPS). Bipropellant thrusters are a reliable, low risk, and flight proven method for the propulsion and attitude control that is required for complex maneuvers such entry, descent, and landing (EDL) or in-space proximity operations. However, due to the increasingly competitive commercial spaceflight market in the last decade, satellite subsystems must also be affordable to buy their way into the final mission design and engineering solution. Therefore starting in 2019, and based off prior satellite integration work, Aerojet Rocketdyne (AR) undertook an advanced propulsion development effort to combine modern metal additive manufacturing (AM) techniques with thrust scalable hypergolic MON-25 propulsion technology to create a high performance and fully integrated (i.e., multiple thrusters integrated into a single package) reaction control system (RCS) at a fraction of the production cost when compared to the heritage designs that are assembled from individual thrusters. The point-of-departure for the RCS design comes from a new line of additively manufactured thrusters that stably burn volatile MON-25 oxidizer with monomethylhydrazine (MMH) fuel at thrust levels of 5 lbf and 100 lbf. Cost at the subsystem level is lowered by the AM integration of parts and functions which reduces the build of materials, touch labor, and assembly time. In addition, AM allows the design to be adaptable to changing requirements such as the number of thrusters, orientation, and thrust level. Cost at the satellite level is reduced by leveraging MON-25’s lower freezing point of -55 °C (compared to traditional dinitrogen tetroxide oxidizer) to minimize mass, thermal, and power requirements while operating in deep-space environments. In addition, thruster operation at the equal volume mixture ratio for MMH/MON-25 allows for a modular approach to tank design and a predictable center of gravity during maneuvering. This paper provides an overview of the ISE-5 and the ISE-100 MON-25 thruster technology that powers the integrated designs as well as the development progress of the AM RCS concept itself. This includes reduction to practice activities such as proof-of-concept AM material test demonstrators and water flow test units