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Article
Open AccessUncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials
Efficiently creating a concise but comprehensive data set for training machine-learned interatomic potentials (MLIPs) is an under-explored problem. Active learning, which uses biased or unbiased molecular dyna...
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Article
Open AccessPerformance of two complementary machine-learned potentials in modelling chemically complex systems
Chemically complex multicomponent alloys possess exceptional properties derived from an inexhaustible compositional space. The complexity however makes interatomic potential development challenging. We explore...
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Article
Open AccessQuality of life of patients with coronary heart disease treated with the bioresorbable vascular scaffold (ABSORB™): 2-year results from the GABI-R-registry
Numerous studies have reported clinical endpoints following coronary revascularization using bioresorbable vascular scaffolds (BVS), while information about the impact on health-related quality of life is spar...
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Chapter and Conference Paper
Scalable and Explainable User Role Detection in Social Media
While identifying specific user roles in social media -in particular bots or spammers- has seen significant progress, generic and all-encompassing user role classification remains elusive on the large data set...
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Article
Open AccessEvolution of outcome and complications in TAVR: a meta-analysis of observational and randomized studies
Aim of the present analysis was to collect and pool all available data currently in the literature regarding outcomes and complications of all approved TAVR prosthesis and to assess the transition from first t...
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Article
Open AccessEfficient training of ANN potentials by including atomic forces via Taylor expansion and application to water and a transition-metal oxide
Artificial neural network (ANN) potentials enable the efficient large-scale atomistic modeling of complex materials with near first-principles accuracy. For molecular dynamics simulations, accurate energies an...
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Article
Comparison between treatment of “established” versus complex “off-label” coronary lesions with Absorb® bioresorbable scaffold implantation: results from the GABI-R® registry
The purpose of this study was to compare the clinical outcomes of patients treated with bioresorbable scaffold (BRS) for off-label versus approved indications.
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Article
Particle methods in natural science and engineering
This special topics issue offers a broad perspective on the recent developments and reviews of state-of-the-art particle methods in science and engineering applications. This issue grew out of contributions de...
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Article
Copper coordination in formylglycine generating enzymes
Formylglycine generating enzyme is a copper and oxygen-dependent protein, which catalyzes C–H activation, namely the transformation of peptidyl cysteine to formylglycine. No crystal structures of the enzyme co...
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Article
Unfolding of DNA by co-solutes: insights from Kirkwood–Buff integrals and transfer free energies
Many organic co-solutes are known to stabilize or to destabilize native structures of proteins or DNA. Most of these effects can be explained by co-solute binding or exclusion mechanisms. A beneficial approach...
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Chapter and Conference Paper
You Have the Choice: The Borda Voting Rule for Clustering Recommendations
Automatic recommendations are very popular in E-commerce, online shop** platforms, video on-demand services, or music-streaming. However, recommender systems often suggest too many related items such that us...
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Chapter
Analyzing and Clustering Pareto-Optimal Objects in Data Streams
Stream data analysis is a high relevant topic in various academic and business fields. Users want to analyze data streams to extract information in order to learn from this ever-growing amount of data. Althoug...
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Article
Open AccessAre different stoichiometries feasible for complexes between lymphotoxin-alpha and tumor necrosis factor receptor 1?
Tumor necrosis factors, TNF and lymphotoxin-α (LT), are cytokines that bind to two receptors, TNFR1 and TNFR2 (TNF-receptor 1 and 2) to trigger their signaling cascades. The exact mechanism of ligand-induced r...
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Chapter
Electronic Structure Methods: Augmented Waves, Pseudopotentials and The Projector Augmented Wave Method
The main goal of electronic structure methods is to solve the Schrödinger equation for the electrons in a molecule or solid, to evaluate the resulting total energies, forces, response functions and other quant...
