BINA

MolOptimizer is a user-friendly computational toolkit designed to streamline the hit-to-lead optimization process in drug discovery. MolOptimizer extracts features and trains machine learning models using a user-provided, labeled, and small-molecule dataset to accurately predict the binding values of new small molecules that share similar scaffolds with the target in focus. Hosted on the Azure web-based server, MolOptimizer emerges as a vital resource, accelerating the discovery and development of novel drug candidates with improved binding properties.

The hexatic phase is an intermediate stage in the melting process of a 2D crystal due to topological defects. Recently, this exotic phase was experimentally identified in the vortex lattice of 2D weakly disordered superconducting MoGe by scanning tunneling microscopic measurements. Here, we study this vortex state by the Nernst effect, which is an effective and sensitive tool to detect vortex motion, especially in the superconducting fluctuation regime. We find a surprising Nernst sign reversal at the melting transition of the hexatic phase. We propose that they are a consequence of vortex dislocations in the hexatic state which diffuse preferably from the cold to hot.

Organic solid electrolytes for rechargeable batteries are usually produced by dissolving or suspending all components and casting. For decades, acetonitrile has been widely used despite its rapid reaction with alkali metals, forming toxic products such as cyanide. Using large amounts of acetonitrile for industrial applications may pose health and environmental concerns. In addition, researchers claim that even if the solid electrolyte membranes contain residual trace water, this may positively affect the transport properties of Na ions in PEO, and those batteries with electrolytes containing trace water showed significantly improved electrochemical performance. Here, an aqueous medium was considered for casting solid polymer electrolyte membranes. Na ions conducting membranes produced with water were characterized and compared to traditional ones, produced with organic solvents. Spectral studies and …

Superoscillatory, band-limited functions oscillate faster than their fastest Fourier component. Superoscillations have been intensively explored recently as they give rise to many out-of-the-spectrum phenomena entailing both fundamental and applied significance. We experimentally demonstrate a form of superoscillations which is manifested by light apparently coming from a source located far away from the actual one. These superoscillations are sensed through sharp transverse shifts in the local wave vector at the minima of a pinhole diffraction pattern. We call this phenomenon “optical ventriloquism.”

Considering the growing interest in magnetic materials for unconventional computing, data storage, and sensor applications, there is active research not only on material synthesis but also characterisation of their properties. In addition to structural and integral magnetic characterisations, imaging of magnetization patterns, current distributions and magnetic fields at nano- and microscale is of major importance to understand the material responses and qualify them for specific applications. In this roadmap, we aim to cover a broad portfolio of techniques to perform nano- and microscale magnetic imaging using SQUIDs, spin center and Hall effect magnetometries, scanning probe microscopies, x-ray- and electron-based methods as well as magnetooptics and nanoMRI. The roadmap is aimed as a single access point of information for experts in the field as well as the young generation of students outlining prospects of the development of magnetic imaging technologies for the upcoming decade with a focus on physics, materials science, and chemistry of planar, 3D and geometrically curved objects of different material classes including 2D materials, complex oxides, semi-metals, multiferroics, skyrmions, antiferromagnets, frustrated magnets, magnetic molecules/nanoparticles, ionic conductors, superconductors, spintronic and spinorbitronic materials.

The magnetic field range in which a magnetic sensor operates is an important consideration for many applications. Elliptical planar Hall effect (EPHE) sensors exhibit outstanding equivalent magnetic noise (EMN) on the order of pT/

Considering the growing interest in magnetic materials for unconventional computing, data storage, and sensor applications, there is active research not only on material synthesis but also characterisation of their properties. In addition to structural and integral magnetic characterisations, imaging of magnetization patterns, current distributions and magnetic fields at nano- and microscale is of major importance to understand the material responses and qualify them for specific applications. In this roadmap, we aim to cover a broad portfolio of techniques to perform nano- and microscale magnetic imaging using SQUIDs, spin center and Hall effect magnetometries, scanning probe microscopies, x-ray- and electron-based methods as well as magnetooptics and nanoMRI. The roadmap is aimed as a single access point of information for experts in the field as well as the young generation of students outlining prospects of …

Living in dynamic environments such as the social domain, where interaction with others determines the reproductive success of individuals, requires the ability to recognize opportunities to obtain natural rewards and cope with challenges that are associated with achieving them. As such, actions that promote survival and reproduction are reinforced by the brain reward system, whereas coping with the challenges associated with obtaining these rewards is mediated by stress-response pathways, the activation of which can impair health and shorten lifespan. While much research has been devoted to understanding mechanisms underlying the way by which natural rewards are processed by the reward system, less attention has been given to the consequences of failure to obtain a desirable reward. As a model system to study the impact of failure to obtain a natural reward, we used the well-established courtship suppression paradigm in Drosophila melanogaster as means to induce repeated failures to obtain sexual reward in male flies. We discovered that beyond the known reduction in courtship actions caused by interaction with non-receptive females, repeated failures to mate induce a stress response characterized by persistent motivation to obtain the sexual reward, reduced male-male social interaction, and enhanced aggression. This frustrative-like state caused by the conflict between high motivation to obtain sexual reward and the inability to fulfill their mating drive impairs the capacity of rejected males to tolerate stressors such as starvation and oxidative stress. We further show that sensitivity to starvation and enhanced social arousal is …

We hereby offer a comprehensive analysis of various factors that could potentially enable terahertz quantum cascade lasers (THz QCLs) to achieve room temperature performance. We thoroughly examine and integrate the latest findings from recent studies in the field. Our work goes beyond a mere analysis; it represents a nuanced and comprehensive exploration of the intricate factors influencing the performance of THz QCLs. Through a comprehensive and holistic approach, we propose novel insights that significantly contribute to advancing strategies for improving the temperature performance of THz QCLs. This all-encompassing perspective allows us not only to present a synthesis of existing knowledge but also to offer a fresh and nuanced strategy to improve the temperature performance of THz QCLs. We draw new conclusions from prior works, demonstrating that the key to enhancing THz QCL temperature …

Catheter-associated urinary tract infections (CAUTI) are among the most common bacterial infections associated with prolonged hospitalization and increased healthcare expenditures. Despite recent advances in the prevention and treatment of these infections, there are still many challenges remaining, among them the creation of a durable catheter coating, which prevents bacterial biofilm formation. The current work reports on a method of protecting medical tubing endowed with antibiofilm properties. Silicone catheters coated sonochemically with ZnO nanoparticles (NPs) demonstrated excellent antibiofilm effects. Toward approval by the European Medicines Agency, it was realized that the ZnO coating would not withstand the regulatory requirements of avoiding dissolution for 14 days in artificial urine examination. Namely, after exposure to urine for 14 days, the coating amount was reduced by 90%. Additional …

The concept of weak value exhibits numerous intriguing characteristics, leading to unexpected and potentially advantageous phenomena. In this paper, we analyze, from a computational perspective, the performance of the weak measurement protocol for measuring the weak value within various noise channels. A mathematical framework is developed for addressing the less explored case of noise acting on the primary rather than probe system. We pinpoint specific instances where the sensitivity to noise is reduced quadratically with the weak measurement protocol while this cannot be achieved with the standard measurement protocol. Specifically, when confronted with the challenge of learning an operator under the influence of either a Pauli noise channel, a unital noise channel, or an amplitude and phase damping channel, the weak measurement of the weak value can yield significant benefits. Notably, in the first two cases, and especially in the context of the unital noise channel, initializing the system in the maximally mixed state (but postselecting it in a pure state) has proven to be particularly advantageous.

Silica (SiO2) particles are widely used in various industries due to their chemical inertness, thermal stability, and wear resistance. The present study describes the preparation and potential use of porous hydrophobic and hydrophilic SiO2 microcapsules (MCs) of a narrow size distribution. First, various layers of SiO2 micro/nano-particles (M/NPs) were grafted onto monodispersed polystyrene (PS) microspheres of a narrow size distribution. Hydrophobic and hydrophilic sintered SiO2 MCs were then prepared by removing the core PS from the PS/SiO2 core–shell microspheres by burning offunder normal atmospheric conditions or organic solvent dissolution, respectively. We examined how the size and quantity of the SiO2 M/NPs influence the MC’s properties. Additionally, we utilized two forms of hollow SiO2 MC for different applications; one form was incorporated into polymer films, and the other was free-floating …

We hereby offer a comprehensive analysis of various factors that could potentially enable terahertz quantum cascade lasers (THz QCLs) to achieve room temperature performance. We thoroughly examine and integrate the latest findings from recent studies in the field. Our work goes beyond a mere analysis; it represents a nuanced and comprehensive exploration of the intricate factors influencing the performance of THz QCLs. Through a comprehensive and holistic approach, we propose novel insights that significantly contribute to advancing strategies for improving the temperature performance of THz QCLs. This all-encompassing perspective allows us not only to present a synthesis of existing knowledge but also to offer a fresh and nuanced strategy to improve the temperature performance of THz QCLs. We draw new conclusions from prior works, demonstrating that the key to enhancing THz QCL temperature …

Nanoscale Imaging, Sensing, and Actuation for Biomedical Applications XXI Page 1 PROGRESS IN BIOMEDICAL OPTICS AND IMAGING Vol. 25 No. 43 Volume 12858 Proceedings of SPIE, 1605-7422, V. 12858 SPIE is an international society advancing an interdisciplinary approach to the science and application of light. Nanoscale Imaging, Sensing, and Actuation for Biomedical Applications XXI Dror Fixler Sebastian Wachsmann-Hogiu Editors 28 January 2024 San Francisco, California, United States Sponsored by SPIE Cosponsored by Prizmatix Ltd. (Israel) Published by SPIE Nanoscale Imaging, Sensing, and Actuation for Biomedical Applications XXI, edited by Dror Fixler, Sebastian Wachsmann-Hogiu, Proc. of SPIE Vol. 12858, 1285801 © 2024 SPIE · 1605-7422 · doi: 10.1117/12.3030104 Proc. of SPIE Vol. 12858 1285801-1 Page 2 The papers in this volume were part of the technical conference cited on the …

MolOptimizer is a user-friendly computational toolkit designed to streamline the hit-to-lead optimization process in drug discovery. MolOptimizer extracts features and trains machine learning models using a user-provided, labeled, and small-molecule dataset to accurately predict the binding values of new small molecules that share similar scaffolds with the target in focus. Hosted on the Azure web-based server, MolOptimizer emerges as a vital resource, accelerating the discovery and development of novel drug candidates with improved binding properties.

Superoscillatory, band-limited functions oscillate faster than their fastest Fourier component. Superoscillations have been intensively explored recently as they give rise to many out-of-the-spectrum phenomena entailing both fundamental and applied significance. We experimentally demonstrate a form of superoscillations which is manifested by light apparently coming from a source located far away from the actual one. These superoscillations are sensed through sharp transverse shifts in the local wave vector at the minima of a pinhole diffraction pattern. We call this phenomenon “optical ventriloquism.”

The development of durable platinum-group-metal-free oxygen reduction reaction (ORR) catalysts is a key research direction for enabling the wide use of fuel cells. Here, we use a combination of experimental measurements and density functional theory calculations to study the activity and durability of seven iron-based metallophthalocyanine (MPc) ORR catalysts that differ only in the identity of the substituent groups on the MPcs. While the MPcs show similar ORR activity, their durabilities as measured by the current decay half-life differ greatly. We find that the energy difference between the hydrogenated intermediate structure and the final demetalated structure (ΔEdemetalation) of the MPcs is linearly related to the degradation reaction barrier energy. Comparison to the degradation data for the previously studied metallocorrole systems suggested that ΔEdemetalation also serves as a descriptor for the corrole …

Identifying the type of structural defects and determining their concentration is crucial for effective defect engineering strategies since they govern various physical, chemical, and optoelectronic properties of graphene. Here, we study the effects of Ga ion irradiation on freestanding monolayer graphene, specifically focusing on the behavior of three defect-induced Raman lines (D, D' and (D+ D')). By employing a modified approach of the local activation model, we determine the key defect parameters of each line and show their dependence on different vibrational configurations of the iTO and iLO phonons emitted during scattering. The redshift of the lines and the broadening of their width, observed with an increase in the concentration of radiation defects over Nd ≈ 1013cm−2, are explained by the tensile stress of the graphene film and a decrease in the phonon lifetime, respectively. The resulting intensity ratio I(D)/I …

We introduce a novel time-energy uncertainty relationship within the context of restarts in monitored quantum dynamics. Initially, we investigate the concept of ``first hitting time'' in quantum systems using an IBM quantum computer and a three-site ring graph as our starting point. Previous studies have established that the mean recurrence time, which represents the time taken to return to the initial state, is quantized as an integer multiple of the sampling time, displaying pointwise discontinuous transitions at resonances. Our findings demonstrate that, the natural utilization of the restart mechanism in laboratory experiments, driven by finite data collection time spans, leads to a broadening effect on the transitions of the mean recurrence time. Our newly proposed uncertainty relation captures the underlying essence of these phenomena, by connecting the broadening of the mean hitting time near resonances, to the intrinsic energies of the quantum system and to the fluctuations of recurrence time. This work not only contributes to our understanding of fundamental aspects related to quantum measurements and dynamics, but also offers practical insights for the design of efficient quantum algorithms with mid-circuit measurements.

Modulation of electronic properties of materials by electric fields is central to the operation of modern semiconductor devices, providing access to complex electronic behaviors and greater freedom in tuning the energy bands of materials. Here, we explore one-dimensional superlattices induced by a confining electrostatic potential in monolayer , a prototypical two-dimensional semiconductor. Using first-principles calculations, we show that periodic potentials applied to monolayer induce electrostatic superlattices in which the response is dominated by structural distortions relative to purely electronic effects. These structural distortions reduce the intrinsic band gap of the monolayer substantially while also polarizing the monolayer through piezoelectric coupling, resulting in spatial separation of charge carriers as well as Stark shifts that produce dispersive minibands. Importantly, these minibands inherit the valley …

Rechargeable Mg‐ion Batteries (RMB) containing a Mg metal anode offer the promise of higher specific volumetric capacity, energy density, safety, and economic viability than lithium‐ion battery technology, but their realization is challenging. The limited availability of suitable inorganic cathodes compatible with electrolytes relevant to Mg metal anode restricts the development of RMBs. Despite the promising capability of some oxides to reversibly intercalate Mg+2 ions at high potential, its lack of stability in chloride‐containing ethereal electrolytes, relevant to Mg metal anode hinders the realization of a full practical RMB. Here the successful in situ encapsulation of monodispersed spherical V2O5 (≈200 nm) is demonstrated by a thin layer of VS2 (≈12 nm) through a facile surface reduction route. The VS2 layer protects the surface of V2O5 particles in RMB electrolyte solution (MgCl2 + MgTFSI in DME). Both V2O5 …