Publications by authors named "Fabian B"

Article Synopsis
  • Current atomistic molecular dynamics simulations are limited to microsecond time scales due to instability when using longer time steps, which can lead to crashes.
  • The researchers developed a "fast water" model that enhances sampling efficiency in biomolecular simulations while maintaining stability and accuracy, through mass repartitioning and rescaling.
  • This new water model demonstrates a significant increase in sampling efficiency, achieving roughly a 2-fold boost with minimal accuracy loss, and it can be adapted to other water models and solvents to improve large-scale MD simulations.
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  • Misfolded tau proteins, associated with neurodegeneration in Alzheimer's and frontotemporal dementia, spread between cells but the exact release mechanisms are not well understood.
  • Research shows that the neuronal gene Arc is crucial for packing tau into extracellular vesicles (EVs) that can elicit tau pathology-seeding in the brain.
  • In experiments, Arc knockout mice produced fewer tau-containing EVs and demonstrated a significant reduction in intercellular tau transmission, indicating that Arc plays a vital role in both tau release and its spread across neurons.
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Cellular membranes are composed of lipids typically organized in a double-leaflet structure. Interactions between these two leaflets - often referred to as interleaflet coupling - play a crucial role in various cellular processes. Despite extensive study, the mechanisms governing such interactions remain incompletely understood.

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  • The study aimed to create and validate the Raynaud Specific Quality of Life Questionnaire (RQLQ) to assess the health-related quality of life in patients with Raynaud's disease (RD).
  • The RQLQ was developed through interviews with RD patients, leading to a refined 29-item questionnaire that showed strong correlations with overall well-being and health outcomes.
  • The RQLQ is the first specialized tool of its kind for RD patients, proving to be valid and reliable for both clinical research and practice.
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Introduction: Dental care avoidance affects individuals' oral health status. There is limited literature examining the context of dental avoidance behavior.

Aim: The aim of the study is to examine attitudes toward dental care services among adults.

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Objectives: An estimated 14-23% of patients with traumatic brain injury (TBI) incur multiple lifetime TBIs. The relationship between prior TBI and outcomes in patients with moderate to severe TBI (msTBI) is not well delineated. We examined the associations between prior TBI, in-hospital mortality, and outcomes up to 12 months after injury in a prospective US msTBI cohort.

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Hydrophobic mismatch between a lipid membrane and embedded transmembrane peptides or proteins plays a role in their lateral localization and function. Earlier studies have resolved numerous mechanisms through which the peptides and membrane proteins adapt to mismatch, yet the energetics of lateral sorting due to hydrophobic mismatch have remained elusive due to the lack of suitable computational or experimental protocols. Here, we pioneer a molecular dynamics simulation approach to study the sorting of peptides along a membrane thickness gradient.

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We describe a method for simulating biomembranes of arbitrary shape. In contrast to other dynamically triangulated surface (DTS) algorithms, our method provides a rich, quasi-tangent-continuous, yet local description of the surface. We use curved Nagata triangles, which we generalize to cubic order to achieve the requisite flexibility.

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Renin-secreting tumours are rare causes of secondary hypertension and hypokalaemia. They are usually surgically curable, hence proper diagnostic work-up and tumour localisation is essential. In this paper, we present three Swedish patients recently diagnosed with renin secreting tumours, two with reninomas and one with an extrarenal renin-producing tumour, to illustrate diagnostic challenges.

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Swimming motility is a key bacterial trait, important to success in many niches. Biocontrol bacteria, such as Pf-5, are increasingly used in agriculture to control crop diseases, where motility is important for colonization of the plant rhizosphere. Swimming motility typically involves a suite of flagella and chemotaxis genes, but the specific gene set employed for both regulation and biogenesis can differ substantially between organisms.

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Curved cellular membranes are both abundant and functionally relevant. While novel tomography approaches reveal the structural details of curved membranes, their dynamics pose an experimental challenge. Curvature especially affects the diffusion of lipids and macromolecules, yet neither experiments nor continuum models distinguish geometric effects from those caused by curvature-induced changes in membrane properties.

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Article Synopsis
  • Neutron scattering and molecular dynamics studies were conducted on a concentrated aqueous TMA chloride solution to understand the hydration shell structure of TMA, which has implications for its biological behavior with membrane headgroups and DNA-histone interactions.
  • The research involved neutron diffraction and isotopic substitution to analyze the correlation between hydrogens in TMA and water, alongside molecular dynamics simulations to interpret the scattering data.
  • Findings revealed that while some aspects of hydration showed little dependence on the force field, others varied significantly; importantly, neutron scattering on its own was found to be limited in determining the hydration structure compared to molecular dynamics techniques.
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Molecular dynamics (MD) simulations are widely used in biophysical research. To aid nonexpert users, most simulation packages provide default values for key input parameters. In MD simulations using the GROMACS package with default parameters, we found large membranes to deform under the action of a semi-isotropically coupled barostat.

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Purpose: Studies have shown the positive impact pharmacist-managed services have on patient care. However, little information is available on services for pregnant patients. This study contributes to the current literature by providing data on the impact of a pharmacist-managed service on outcomes in pregnant patients with iron-deficiency anemia.

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Four-dimensional (4D) rotations have applications in the fields of robotics, computer vision, and rigid-body mechanics. In the latter, they can be used to transform between equimomental systems of point masses. Here we provide an efficient algorithm to generate random 4D rotation matrices covering an arbitrary, predefined range of rotation angles.

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Cholesterol plays a crucial role in biomembranes by regulating various properties, such as fluidity, rigidity, permeability, and organization of lipid bilayers. The latest version of the Martini model, Martini 3, offers significant improvements in interaction balance, molecular packing, and inclusion of new bead types and sizes. However, the release of the new model resulted in the need to reparameterize many core molecules, including cholesterol.

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  • General anesthesia can be triggered by different chemical molecules, and this study explores why some structurally similar substances do not cause anesthesia at all.
  • The research utilizes molecular dynamics simulations to examine how anesthetics like diethyl ether and chloroform, as well as non-anesthetics like pentane and carbon tetrachloride, interact with dipalmitoylphosphatidylcholine (DPPC) membranes under various pressures.
  • Findings suggest that anesthetics are more likely to occupy specific regions of the membrane, leading to changes in the density and mobility of lipid molecules, which may be linked to the anesthetic effect; these changes are reversed when pressure is increased.
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Predatory assassin bugs produce venomous saliva that enables them to overwhelm, kill, and pre-digest large prey animals. Venom from the posterior main gland (PMG) of the African assassin bug has strong cytotoxic effects, but the responsible compounds are yet unknown. Using cation-exchange chromatography, we fractionated PMG extracts from and screened the fractions for toxicity.

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Introduction: One basis of clinical neuropsychology is the application of objective, standardized measurements. Several internationally widespread measurements of memory and learning do not have normative data of the Hungarian population, hence it is crucial to provide a basis for future reference.

Objective: The purpose of this study was to provide normative data about neuropsychological instruments measuring executive functions, memory and verbal learning skills in relation to demographic factors.

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Shear viscosity of lipid membranes dictates how fast lipids, proteins, and other membrane constituents travel along the membrane and rotate around their principal axis, thus governing the rates of diffusion-limited reactions taking place at membranes. In this framework, the heterogeneity of biomembranes indicates that cells could regulate these rates via varying local viscosities. Unfortunately, experiments to probe membrane viscosity under various conditions are tedious and error prone.

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Introduction: Executive functions are crucial cognitive processes which enable us to manage our daily life, to be able to sustain goal-oriented behavior, to adapt to environmental changes and to regulate and coordinate the behavior during task situations. There are several means of evaluating executive functioning, but normative data for the Hungarian population were unavailable for detailed assessment.

Objective: The purpose of this study was to explore the effects of gender, age, and education on the performance of three neurocognitive tests measuring executive functions, and to provide normative data in the Hungarian population.

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It is long known that the nervous system of vertebrates can be shaped by internal and external factors. On the other hand, the nervous system of insects was long assumed to be stereotypic, although evidence for plasticity effects accumulated for several decades. To cover the topic comprehensively, this review recapitulates the establishment of the term "plasticity" in neuroscience and introduces its original meaning.

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Toxoplasma gondii oocysts, which are shed in large quantities in the feces from infected felines, are very stable in the environment, resistant to most inactivation procedures, and highly infectious. The oocyst wall provides an important physical barrier for sporozoites contained inside oocysts, protecting them from many chemical and physical stressors, including most inactivation procedures. Furthermore, sporozoites can withstand large temperature changes, even freeze-thawing, as well as desiccation, high salinity, and other environmental insults; however, the genetic basis for this environmental resistance is unknown.

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We recently observed artificial temperature gradients in molecular dynamics (MD) simulations of phase-separating ternary lipid mixtures using the Martini 2 force field. We traced this artifact to insufficiently converged bond length constraints with typical time steps and default settings for the linear constraint solver (LINCS). Here, we systematically optimize the constraint scaffold of cholesterol.

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