SchNet_IIA: Potential Energy Surface Fitting by Interatomic Interactions Attention Based on Transfer Learning Analysis.

Machine learning methods for fitting potential energy surfaces and molecular dynamics simulations are becoming increasingly popular due to their potentially high accuracy and savings in computational resources. However, existing application models often rely on basic architectures like artificial neural networks (ANNs) and multilayer perceptron (MLP), lagging behind cutting-edge technologies in the machine learning domain. Furthermore, the complexity of current machine learning frameworks leads to reduced interpretability and challenges for improvement.

Characteristic Activation Pattern and Network Connectivity of Prefrontal Cortex in Patients with Type 2 Diabetes Mellitus and Major Depressive Disorder during a Verbal Fluency Task: A Functional Near-Infrared Spectroscopy Study Based on Network-Based Statistic Prediction.

Introduction: Type 2 diabetes mellitus (T2DM) and major depressive disorder (MDD) together occur frequently among the elderly population. However, the inconsistency in assessments and limited medical resources in the community make it challenging to identify depression in patients with T2DM. This cross-sectional study aimed to investigate the activation pattern and network connectivity of prefrontal cortex (PFC) during a verbal fluency task (VFT) in patients with T2DM and MDD using functional near-infrared spectroscopy (fNIRS).

Discovering SnB: a half-sandwich structure with double aromaticity and pathways to molecular machines.

Numerous boron-based molecular fluxional models, such as the Wankel motor, tank treads B and BC, and the Earth-Moon system BeB, have been widely recognized for their potential to develop molecular machines. From a series of tin-doped boron clusters SnB ( = 5-14), the half-sandwich structure SnB is found to possess high relative energy stability, and a HOMO-LUMO gap of 4.33 eV.

Synergistic effects of plasma-activated medium in combination with Baicalin against neuronal damage.

Neurodegenerative disorders are chronic conditions that progressively damage and destroy parts of the nervous system, and are currently considered permanent and incurable. Alternative strategies capable of effectively healing neuronal damage have been actively pursued. Here, we report the neuroprotective effects of baicalin (BA) combined with plasma-activated medium (PAM) against glutamate-induced excitotoxicity in SH-SY5Y cells.

Electronic Structure, Aromaticity, and Magnetism of Minimum-Sized Regular Dodecahedral Endohedral Metallofullerenes Encapsulating Rare Earth Atoms.

A series of minimally sized regular dodecahedron-embedded metallofullerene REC clusters (RE = Sc, Y, La, Ce, Pr, Nd, Pm, Sm, Eu, and Gd) as basic units of nanoassembled materials with tunable magnetism and UV sensitivity have been explored using density functional theory (DFT). The contribution of the 4f orbital of the rare earth atom at the center of the C cage to the frontier molecular orbital of REC gives the REC cluster additional stability. The AdNDP orbitals of the four REC superatoms that conform to the spherical jellium model indicate that through natural population analysis and spin density diagrams, we observe a monotonic increase in the magnetic moment from Ce to Gd.

The high electron mobility for spin-down channel of two-dimensional spin-polarized half-metallic ferromagnetic EuSiN monolayer.

The two-dimensional (2D) monolayer material MoSiN was successfully synthesized in 2020[Hong et al., Science 369, 670, (2020)], exhibiting a plethora of new phenomena and unusual properties, with good stability at room temperature. However, MAZ family monolayer materials involve primarily transition metal substitutions for M atoms.

Rhizosphere interface microbiome reassembly by arbuscular mycorrhizal fungi weakens cadmium migration dynamics.

The prevalence of cadmium (Cd)-polluted agricultural soils is increasing globally, and arbuscular mycorrhizal fungi (AMF) can reduce the absorption of heavy metals by plants and improve mineral nutrition. However, the immobilization of the rhizosphere on cadmium is often overlooked. In this study, and were established as symbiotes, and Cd migration and environmental properties in the rhizosphere were analyzed.

Investigation of Structures, Stabilities, and Electronic and Magnetic Properties of Niobium Carbon Clusters NbC (n = 1-7).

The geometrical structures, relative stabilities, and electronic and magnetic properties of niobium carbon clusters, NbC (n = 1-7), are investigated in this study. Density functional theory (DFT) calculations, coupled with the Saunders Kick global search, are conducted to explore the structural properties of NbC (n = 1-7). The results regarding the average binding energy, second-order difference energy, dissociation energy, HOMO-LUMO gap, and chemical hardness highlight the robust stability of NbC.

A Modular and Cost-Effective Droplet Microfluidic Device for Controlled Emulsion Production.

The droplet microfluidic device has become a widely used tool in fields such as physics, chemistry, and biology, but its complexity has limited its widespread application. This report introduces a modular and cost-effective droplet microfluidic device for the controlled production of complex emulsions, including oil and aqueous single emulsions, and double emulsions with varying numbers of encapsulated droplets. The droplet sizes can be precisely controlled by easily replacing flat needles and adjusting the needle position within an axially accelerated co-flow field.

Aromatic and magnetic properties in a series of heavy rare earth-doped Ge cluster anions.

A series of pentagonal bipyramidal anionic germanium clusters doped with heavy rare earth elements, (RE = Gd, Tb, Dy, Ho, Er, Tm, Yb, and Lu), have been identified at the PBE0/def2-TZVP level using density functional theory (DFT). Our findings reveal that the centrally doped pentagonal ring structure demonstrates enhanced stability and heightened aromaticity due to its uniform bonding characteristics and a larger charge transfer region. Through natural population analysis and spin density diagrams, we observed a monotonic decrease in the magnetic moment from Gd to Yb.

[Accuracy evaluation of static guided implant placement using an intraoral scan method].

Purpose: To evaluate the accuracy of static guided implant placement with intraoral scanning technology and to analyze the influencing factors of guided surgery.

Methods: Totally 27 cases were included in this retrospective study. The implant designs were made in 3Shape Implant Studio and then guided implant surgeries were performed with CAD-CAM templates.

Exploring the stability and aromaticity of rare earth doped tin cluster MSn (M = Sc, Y, La).

Rare earth elements have high chemical reactivity, and doping them into semiconductor clusters can induce novel physicochemical properties. The study of the physicochemical mechanisms of interactions between rare earth and tin atoms will enhance our understanding of rare earth functional materials from a microscopic perspective. Hence, the structure, electronic characteristics, stability, and aromaticity of endohedral cages MSn (M = Sc, Y, La) have been investigated using a combination of the hybrid PBE0 functional, stochastic kicking, and artificial bee colony global search technology.

Samarium-Doped Lead Magnesium Niobate-Lead Titanate Ceramics Fabricated by Sintering the Mixture of Two Different Crystalline Phases.

The fabrication method plays a key role in the performance of lead magnesium niobate-lead titanate-based ceramics. (1 - )[Pb(MgNb)TiO]-[PbSm(MgNb)TiO] piezoelectric ceramics were prepared by sintering the mixture of two different crystalline phases in which two pre-sintered precursor powders were mixed and co-fired at designated ratios ( = 0.3, 0.

Making Sense of the Growth Behavior of Ultra-High Magnetic Gd-Doped Silicon Clusters.

The growth behavior, stability, electronic and magnetic properties of the GdSi (n = 3-12) clusters are reported, which are investigated using density functional theory calculations combined with the Saunders 'Kick' and the Artificial Bee Colony algorithm. The lowest-lying structures of GdSi (n = 3-12) are all exohedral structures with two Gd atoms face-capping the Si frameworks. Results show that the pentagonal bipyramid (PB) shape is the basic framework for the nascent growth process of the present clusters, and forming the PB structure begins with n = 5.

Organic matter enrichment mechanism of Youganwo Formation oil shale in the Maoming Basin.

The Youganwo Formation oil shale located in the Maoming Basin represents a large commercially valuable lacustrine oil shale resource and a potential bio-shale gas reservoir in South China. With the aim of deepening the understanding of factors that influence organic matter enrichment, this research conducted a geochemical investigation to reconstruct the depositional paleoenvironment of bioproductivity, preservation and dilution. Youganwo Formation oil shale is mainly deposited in semi-deep to deep-lake environments with relatively warm and humid paleoclimate in the subtropical-temperate zone.

Arbuscular mycorrhizal fungus regulates cadmium accumulation, migration, transport, and tolerance in Medicago sativa.

Cadmium (Cd) pollution in croplands is a global environmental problem. Measures to improve the tolerance of sensitive crops and reduce pollutant absorption and accumulation are needed in contaminated agricultural areas, and inoculation with rhizosphere microorganisms to regulate plant resistance and heavy metal transport can provide an effective solution. A pot experiment was conducted to analyse the impact of arbuscular mycorrhizal fungi (AMF) on alfalfa oxidase activity, heavy metal resistance genes and transport proteins, metabolism, and other biochemical regulation mechanisms that lead to complexation, compartmentalisation, efflux, enrichment, and antioxidant detoxification pathways.

Inhibition of Heat Shock Protein 90 Attenuates the Damage of Blood-Brain Barrier Integrity in Traumatic Brain Injury Mouse Model.

Heat shock protein 90 (HSP90) is widely found in brain tissue. HSP90 inhibition has been proven to have neuroprotective effects on ischemic strokes. In order to study the role of HSP90 in traumatic brain injury (TBI), we carried out the present study.

Time-/Event-Triggered Adaptive Neural Asymptotic Tracking Control of Nonlinear Interconnected Systems With Unmodeled Dynamics and Prescribed Performance.

This article proposes two adaptive asymptotic tracking control schemes for a class of interconnected systems with unmodeled dynamics and prescribed performance. By applying an inherent property of radial basis function (RBF) neural networks (NNs), the design difficulties aroused from the unknown interactions among subsystems and unmodeled dynamics are overcome. Then, in order to ensure that the tracking errors can be suppressed in the specified range, the constrained control problem is transformed into the stabilization problem by using an auxiliary function.

Argonaute 2 is a key regulator of maternal mRNA degradation in mouse early embryos.

In mammalian early embryos, the transition from maternal to embryonic control of gene expression requires timely degradation of a subset of maternal mRNAs (MRD). Recently, zygotic genome activation (ZGA)-dependent MRD has been characterized in mouse 2-cell embryo. However, in early embryos, the dynamics of MRD is still poorly understood, and the maternal factor-mediated MRD before and along with ZGA has not been investigated.

Mid- and long-term efficacy of surgical treatment of Vancouver B2 and B3 periprosthetic femoral fractures.

Background: The incidence of fractures around the femoral prosthesis among patients undergoing hip arthroplasty is increasing and has become the third leading cause of hip revision. While numerous methods for the surgical treatment of periprosthetic femoral fractures (PFFs) have been proposed, only few reports have examined the long-term efficacy of surgical treatment. This study aims to examine the mid-and long-term efficacy of surgical treatment among patients with Vancouver B2 and B3 PFFs.

C1orf35 contributes to tumorigenesis by activating c-MYC transcription in multiple myeloma.

Multiple myeloma (MM) is a clinically and biologically heterogenous event that accounts for approximately 10% of all hematological malignancies. Chromosome 1 open reading frame 35 (C1orf35) is a gene cloned and identified in our laboratory from a MM cell line (GenBank: AY137773), but little is known about its function. In the current study, we have confirmed that C1orf35 is a candidate oncogene, and it can promote cell cycle progression from G1 to S.

Three-Dimensional Printed Devices in Droplet Microfluidics.

Droplet microfluidics has become the most promising subcategory of microfluidics since it contributes numerous applications to diverse fields. However, fabrication of microfluidic devices for droplet formation, manipulation and applications is usually complicated and expensive. Three-dimensional printing (3DP) provides an exciting alternative to conventional techniques by simplifying the process and reducing the cost of fabrication.