A5027700888- Corporate Governance and Management
- Allergic Rhinitis and Sensitization
- Protein Structure and Dynamics
- Digital Innovation in Industries
- Food Allergy and Anaphylaxis Research
- Plant biochemistry and biosynthesis
- Monoclonal and Polyclonal Antibodies Research
- Bee Products Chemical Analysis
- Protein purification and stability
- Plant Reproductive Biology
- Computational Drug Discovery Methods
- Non-Invasive Vital Sign Monitoring
- Toxin Mechanisms and Immunotoxins
- Transgenic Plants and Applications
- Frailty in Older Adults
- Free Radicals and Antioxidants
- Heart Rate Variability and Autonomic Control
- Chronic Obstructive Pulmonary Disease (COPD) Research
- Sharing Economy and Platforms
- EEG and Brain-Computer Interfaces
- Operations Management Techniques
- Spectroscopy and Quantum Chemical Studies
- Service and Product Innovation
- vaccines and immunoinformatics approaches
- Lipid metabolism and biosynthesis
Universität Innsbruck
2017-2024
Innsbruck Medical University
2017-2024
Graz University of Technology
2023
Universität Hamburg
2016-2022
Pharmac
2019
University of Graz
2018-2019
Universidad de Antioquia
2017
University of York
2014
University of St. Gallen
2005
The complex and intriguing properties of the ferrimagnetic half metal magnetite (Fe3O4) are continuing fundamental interest as well being important for practical applications in spintronics, magnetism, catalysis medicine. There is considerable speculation concerning role ubiquitous antiphase boundary (APB) defects magnetite, however, direct information on their structure has remained challenging to obtain. Here we combine predictive first principles modelling with high-resolution...
Enzymatic function and activity of proteases is closely controlled by the pH value. The protonation states titratable residues in active site react to changes value, according their pKa, thereby determine functionality enzyme. Knowledge titration behavior these crucial for development drugs targeting residues. However, experimental pKa data are scarce, since systems' size complexity make determination values inherently difficult. In this study, we use single constant MD simulations as a fast...
Abstract Aims We aimed to investigate the concordance between heart rate variability (HRV) derived from photoplethysmographic (PPG) signal of a commercially available smartwatch compared with gold-standard high-resolution electrocardiogram (ECG)-derived HRV in patients cardiovascular disease. Methods and results prospectively enrolled 104 survivors acute ST-elevation myocardial infarction, 129 after an ischaemic stroke, 30 controls. All subjects underwent simultaneous recording (Garmin...
Lung cancer is the leading cause of death in Germany. Although several randomized trials Europe have evaluated effectiveness lung screening programs, evidence on cost-effectiveness scarce.To evaluate a population-based program from perspective German payer.We conducted analysis public payer for high-risk population defined as heavy former and current smokers (≥20 cigarettes per day) between 55 75 years age. The underlying model consisted two Markov models. We differentiated annual standard...
Molecular dynamics simulations are an invaluable tool to characterize the dynamic motions of proteins in atomistic detail. However, accuracy models derived from inevitably relies on quality underlying force field. Here, we present evaluation current non-polarizable and polarizable fields (AMBER ff14SB, CHARMM 36m, GROMOS 54A7, Drude 2013) based long-standing biophysical challenge protein folding. We quantify thermodynamics kinetics β-hairpin formation using Markov state fast-folding...
Characterizing and understanding the antibody binding interface have become a pre-requisite for rational design engineering. The antigen-binding site is formed by six hypervariable loops, known as complementarity determining regions (CDRs) relative interdomain orientation (VH-VL). Antibody CDR loops with certain sequence been thought to be limited single static canonical conformation their properties. However, it has shown that antibodies exist ensembles of multiple paratope states, which...
A major challenge in the development of antibody biotherapeutics is their tendency to aggregate. One root cause for aggregation exposure hydrophobic surface regions solvent. Many current techniques predict relative propensity antibodies via precalculated scales hydrophobicity or single amino acids. However, those cannot describe nonadditive effects a residue's surrounding on its hydrophobicity. Therefore, they are inherently limited ability impact subtle differences molecular structure...
Prospective data on fatigue in elderly persons with a hematological malignancy are rare. We aimed to determine the prevalence of and its association clinical outcome geriatric impairments older individuals newly diagnosed blood cancer. The EORTC QLQ-C30 multidimensional assessment (MGA) were performed parallel 149 consecutive patients aged > 67 years (median 77.8 years) at Innsbruck Medical University between January 2009 April 2016. Fatigue as defined by was most prevalent symptom (84%)...
X-Entropy is a Python package used to calculate the entropy of given distribution, in this case, based on distribution dihedral angles. The facilitates an alignment-independent measure local protein flexibility. key feature our approach Gaussian kernel density estimation (KDE) using plug-in bandwidth selection, which fully implemented C++ backend and parallelized with OpenMP. We further provide frontend, predefined wrapper functions for classical coordinate-based calculations, 1D...
Oleaginous microorganisms are characterized by their ability to store high amounts of triacylglycerol (TAG) in intracellular lipid droplets (LDs). In this work, we a protein the oleaginous yeast Yarrowia lipolytica that is associated with LD and plays role regulation TAG storage. This required for phenotype Y. because deletion coding gene results strongly reduced content mutant. Therefore, named it Oleaginicity Inducing protein, Oil1. Furthermore, mutant overexpressing OIL1 accumulates more...
Abstract Antibodies have the ability to bind various types of antigens and recognize different antibody-binding sites (epitopes) same antigen with binding affinities. Due conserved structural framework antibodies, their specificity is mainly determined by antigen-binding site (paratope). Therefore, characterization epitopes in combination describing involved conformational changes paratope upon crucial understanding predicting antibody-antigen binding. Using molecular dynamics simulations...
The relation of surface polarity and conformational preferences is decisive for cell permeability thus bioavailability macrocyclic drugs. Here, we employ grid inhomogeneous solvation theory (GIST) to calculate free energies a series six macrocycles in water chloroform as measure passive membrane permeability. We perform accelerated molecular dynamics simulations capture diverse structural ensemble chloroform, allowing direct profiling solvent-dependent preferences. Subsequent GIST...
A major proportion of allergic reactions to hazelnuts (Corylus avellana) are caused by immunologic cross-reactivity IgE antibodies pathogenesis-related class 10 (PR-10) proteins. Intriguingly, the four known isoforms hazelnut PR-10 allergen Cor a 1, denoted as 1.0401-Cor 1.0404, share sequence identities exceeding 97% but possess different properties. In this work we describe NMR solution structures these proteins and provide an in-depth study their biophysical Despite sharing highly similar...
Reliable information on partition coefficients plays a key role in drug development, as solubility decisively affects bioavailability. In physicochemical context, the coefficient of solute between two different solvents can be described function solvation free energies. Hence, substantial scientific efforts have been made toward accurate predictions energies various solvents. The grid inhomogeneous theory (GIST) facilitates calculation this study, we introduce an extended version GIST...
Introduction Chronic obstructive pulmonary disease (COPD) affects more than 6 million people in Germany. Monitoring the vital parameters of COPD patients remotely through telemonitoring may help doctors and prevent treat acute exacerbations COPD, improving patients’ quality life saving costs for statutory health insurance system. Objective To evaluate effects from October 2012 until December 2015 a structured home program implemented by insurer Methods We conducted retrospective cohort study...
Introduction: Understanding, which factors determine the immunogenicity and immune polarizing properties of proteins, is an important prerequisite for designing better vaccines immunotherapeutics. While extrinsic modulatory such as pathogen associated molecular patterns are well understood, far less known about contribution protein inherent features. Protein fold-stability represents intrinsic feature contributing to polarization by influencing amount peptide-MHC II complexes (pMHCII). Here,...
Peach (Prunus persica) is among the fruits most frequently reported to cause food allergies. Allergic reactions commonly result from previous sensitization birch pollen allergen Bet v 1, followed by immunological cross-reactivity of IgE antibodies structurally related proteins in peach. In this study, we present three-dimensional NMR solution structure cross-reactive peach Pru p 1 (isoform 1.0101). This 17.5 kDa protein adopts canonical fold, composed a seven-stranded β-sheet and three...
We use state-of-the-art NMR experiments to measure apparent pKa values in the native protein environment and employ a cutting-edge combination of enhanced sampling constant pH molecular dynamics (MD) simulations rationalize strong shifts. The major timothy grass pollen allergen Phl p 6 serves as an ideal model system for both methods due its high number titratable residues despite comparably small size. present proton transition analysis intuitive tool depict captured protonation state...
Grid Inhomogeneous Solvation Theory (GIST) has proven useful to calculate localized thermodynamic properties of water around a solute. Numerous studies have leveraged this information enhance structure-based binding predictions. We recently extended GIST toward chloroform as solvent allow the prediction passive membrane permeability. Here, we further generalize algorithm all solvents that can be modeled rigid molecules. This restriction is inherent method and already present in inhomogeneous...
Proteolytic susceptibility during endolysosomal degradation is decisive for allergic sensitization. In the major birch pollen allergen Bet v 1 most protease cleavage sites are located within its secondary structure elements, which inherently inaccessible to proteases. The thus must unfold locally, exposing become susceptible proteolysis. Hence, rates presumed be linked their fold stability, i.e., unfolding probability. Yet, these locally unfolded have neither been captured in experiment nor...
This study evaluates prevalence of comorbidities and their association with impairments in older patients hematological malignancies at initial diagnosis (n = 209). At least one comorbidity was present 62.2%, 68.5% 93.8% as defined by CCI (Charlson Comorbidity Index), Cumulative Illness Rating Scale–Geriatric (CIRS-G) HCT-Comorbidity Index, respectively. Severe (CIRS-G Grade 3/4) were 57.9%. The mean number affected organ systems 3.6 categories), diabetes (18.2%), congestive heart failure...
The family of profilin allergens is a common class proteins found in plants, viruses and various eukaryotes including mammals. Profilins are characterized by an evolutionary conserved structural fold, which responsible for their cross-reactive nature Immunoglobulin E (IgE) antibodies. Despite high overall similarity, they exhibit substantial differences biophysical properties, such as thermal pH stability. To understand the origin these functional Amb 8, Art v 4 Bet 2, we performed constant...