Crystallographic Dependence of Field Evaporation Energy Barrier in Metals Using Field Evaporation Energy Loss Spectroscopy Mapping.

Atom probe tomography data are composed of a list of coordinates of the reconstructed atoms in the probed volume. The elemental identity of each atom is derived from time-of-flight mass spectrometry, with no local chemical information readily available. In this study, we use a data processing technique referred to as field evaporation energy loss spectroscopy (FEELS), which analyzes the tails of mass peaks.

In Situ Pulsed Hydrogen Implantation in Atom Probe Tomography.

The investigation of hydrogen in atom probe tomography appears as a relevant challenge due to its low mass, high diffusion coefficient, and presence as a residual gas in vacuum chambers, resulting in multiple complications for atom probe studies. Different solutions were proposed in the literature like ex situ charging coupled with cryotransfer or H charging at high temperature in a separate chamber. Nevertheless, these solutions often faced challenges due to the complex control of specimen temperature during hydrogen charging and subsequent analysis.

Capabilities and limits of autoencoders for extracting collective variables in atomistic materials science.

Free energy calculations in materials science are routinely hindered by the need to provide reaction coordinates that can meaningfully partition atomic configuration space, a prerequisite for most enhanced sampling approaches. Recent studies on molecular systems have highlighted the possibility of constructing appropriate collective variables directly from atomic motions through deep learning techniques. Here we extend this class of approaches to condensed matter problems, for which we encode the finite temperature collective variable by an iterative procedure starting from 0 K features of the energy landscape activation events or migration mechanisms given by a minimum - saddle point - minimum sequence.

On Sampling Minimum Energy Path.

Sampling the minimum energy path (MEP) between two minima of a system is often hindered by the presence of an energy barrier separating the two metastable states. As a consequence, direct sampling based on molecular dynamics or Markov Chain Monte Carlo methods becomes inefficient, the crossing of the energy barrier being associated to a rare event. Augmented sampling methods based on the definition of collective variables or reaction coordinates allow us to circumvent this limitation at the price of an arbitrary choice of the dimensionality reduction algorithm.

Handedness is associated with less common input to spinal motor neurons innervating different hand muscles.

Whether the neural control of manual behaviors differs between the dominant and nondominant hand is poorly understood. This study aimed to determine whether the level of common synaptic input to motor neurons innervating the same or different muscles differs between the dominant and the nondominant hand. Seventeen participants performed two motor tasks with distinct mechanical requirements: an isometric pinch and an isometric rotation of a pinched dial.

Treatment of Trigger finger by ultrasound-guided needle release of a1 pulley: A series of 105 cases.

Introduction: We aimed to evaluate the efficacy and tolerance of A1 pulley release using the needle technique, under ultrasound guidance, in patients with symptomatic trigger finger.

Methods: All patients with symptomatic trigger finger underwent A1 pulley release using an intramuscular 21 gauge (G) needle. Quinnell grade (I-IV), Quick Disabilities of Arm, Shoulder & Hand (QuickDASH) score (0-100) and pain score on a visual analog scale (VAS: 0-10mm) were recorded at inclusion.

Machine learning accelerated random structure searching: Application to yttrium superhydrides.

The search for new superhydrides, promising materials for both hydrogen storage and high temperature superconductivity, made great progress, thanks to atomistic simulations and Crystal Structure Prediction (CSP) algorithms. When they are combined with Density Functional Theory (DFT), these methods are highly reliable and often match a great part of the experimental results. However, systems of increasing complexity (number of atoms and chemical species) become rapidly challenging as the number of minima to explore grows exponentially with the number of degrees of freedom in the simulation cell.

Influence of experience on kinematics of upper limbs during sewing gesture.

To teach a skilled motor task, it is crucial to understand the characteristics of expertise. The aim of the present study was to compare the kinematics of the hand sewing task between novices (n = 10), intermediates (n = 10) and experts (n = 10). Compared to novices and intermediates, the proximal joint of expert participants was less involved in the task than their distal joints.

PKCα-mediated phosphorylation of the diacylglycerol kinase ζ MARCKS domain switches cell migration modes by regulating interactions with Rac1 and RhoA.

Cells can switch between Rac1 (lamellipodia-based) and RhoA (blebbing-based) migration modes, but the molecular mechanisms regulating this shift are not fully understood. Diacylglycerol kinase ζ (DGKζ), which phosphorylates diacylglycerol to yield phosphatidic acid, forms independent complexes with Rac1 and RhoA, selectively dissociating each from their common inhibitor RhoGDI. DGKζ catalytic activity is required for Rac1 dissociation but is dispensable for RhoA dissociation; instead, DGKζ stimulates RhoA release via a kinase-independent scaffolding mechanism.

Reinforcing materials modelling by encoding the structures of defects in crystalline solids into distortion scores.

This work revises the concept of defects in crystalline solids and proposes a universal strategy for their characterization at the atomic scale using outlier detection based on statistical distances. The proposed strategy provides a generic measure that describes the distortion score of local atomic environments. This score facilitates automatic defect localization and enables a stratified description of defects, which allows to distinguish the zones with different levels of distortion within the structure.

Recommendations of the French Society of Rheumatology on pharmacological treatment of knee osteoarthritis.

Objectives: To establish recommendations for pharmacological treatment of knee osteoarthritis specific to France.

Methods: On behalf of the French Society of Rheumatology (SFR), a bibliography group analyzed the literature on the efficacy and safety of each pharmacological treatment for knee osteoarthritis. This group joined a multidisciplinary working group to draw up recommendations.

Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems.

Machine learning encompasses tools and algorithms that are now becoming popular in almost all scientific and technological fields. This is true for molecular dynamics as well, where machine learning offers promises of extracting valuable information from the enormous amounts of data generated by simulation of complex systems. We provide here a review of our current understanding of goals, benefits, and limitations of machine learning techniques for computational studies on atomistic systems, focusing on the construction of empirical force fields from ab initio databases and the determination of reaction coordinates for free energy computation and enhanced sampling.

Venous Thrombosis Among Critically Ill Patients With Coronavirus Disease 2019 (COVID-19).

This case series reports a systematic assessment of deep vein thrombosis among patients in an intensive care unit in France with severe coronavirus disease 2019 (COVID-19).

Loss-of-function mutations in MRAP2 are pathogenic in hyperphagic obesity with hyperglycemia and hypertension.

The G-protein-coupled receptor accessory protein MRAP2 is implicated in energy control in rodents, notably via the melanocortin-4 receptor. Although some MRAP2 mutations have been described in people with obesity, their functional consequences on adiposity remain elusive. Using large-scale sequencing of MRAP2 in 9,418 people, we identified 23 rare heterozygous variants associated with increased obesity risk in both adults and children.

Boreal tree hydrodynamics: asynchronous, diverging, yet complementary.

Water stress has been identified as a key mechanism of the contemporary increase in tree mortality rates in northwestern North America. However, a detailed analysis of boreal tree hydrodynamics and their interspecific differences is still lacking. Here we examine the hydraulic behaviour of co-occurring larch (Larix laricina) and black spruce (Picea mariana), two characteristic boreal tree species, near the southern limit of the boreal ecozone in central Canada.

Increased Hepatic PDGF-AA Signaling Mediates Liver Insulin Resistance in Obesity-Associated Type 2 Diabetes.

In type 2 diabetes (T2D), hepatic insulin resistance is strongly associated with nonalcoholic fatty liver disease (NAFLD). In this study, we hypothesized that the DNA methylome of livers from patients with T2D compared with livers of individuals with normal plasma glucose levels can unveil some mechanism of hepatic insulin resistance that could link to NAFLD. Using DNA methylome and transcriptome analyses of livers from obese individuals, we found that hypomethylation at a CpG site in (encoding platelet-derived growth factor α) and overexpression are both associated with increased T2D risk, hyperinsulinemia, increased insulin resistance, and increased steatohepatitis risk.

Size consistency in smoothed dissipative particle dynamics.

Smoothed dissipative particle dynamics (SDPD) is a mesoscopic method that allows one to select the level of resolution at which a fluid is simulated. In this work, we study the consistency of the resulting thermodynamic properties as a function of the size of the mesoparticles, both at equilibrium and out of equilibrium. We also propose a reformulation of the SDPD equations in terms of energy variables.

Systemic inhibition of IL-6/Stat3 signalling protects against experimental osteoarthritis.

Objective: To investigate the impact of systemic inhibition of interleukin 6 (IL-6) or signal transducer and activator of transcription (Stat3) in an experimental model of osteoarthritis (OA).

Methods: Expression of major catabolic and anabolic factors of cartilage was determined in IL-6-treated mouse chondrocytes and cartilage explants. The anti-IL-6-receptor neutralising antibody MR16-1 was used in the destabilisation of the medial meniscus (DMM) mouse model of OA.

DNA Damage and the Activation of the p53 Pathway Mediate Alterations in Metabolic and Secretory Functions of Adipocytes.

Activation of the p53 pathway in adipose tissue contributes to insulin resistance associated with obesity. However, the mechanisms of p53 activation and the effect on adipocyte functions are still elusive. Here we found a higher level of DNA oxidation and a reduction in telomere length in adipose tissue of mice fed a high-fat diet and an increase in DNA damage and activation of the p53 pathway in adipocytes.

Characteristics of energy exchange between inter- and intramolecular degrees of freedom in crystalline 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) with implications for coarse-grained simulations of shock waves in polyatomic molecular crystals.

In this report, we characterize the kinetics and dynamics of energy exchange between intramolecular and intermolecular degrees of freedom (DoF) in crystalline 1,3,5-triamino-2,4,6-trinitrobenzene (TATB). All-atom molecular dynamics (MD) simulations are used to obtain predictions for relaxation from certain limiting initial distributions of energy between the intra- and intermolecular DoF. The results are used to parameterize a coarse-grained Dissipative Particle Dynamics at constant Energy (DPDE) model for TATB.