Simulation accuracy has seen a steady increase in the past decades, to the point where extremely complex processes in virtually every field of applied science and engineering can be efficiently modelled with great details.  However, the level of predictive accuracy…

In the context of optimized Operation & Maintenance of wind energy infrastructure, it is important to develop robust decision support tools. A major challenge lies in the multiple uncertainties in the aggregated data, the available knowledge with respect to the…

Thanks to the ever increasing computing resources, temporal simulations of biological macromolecules are reaching time scales that allows one to shed light on physiological and pathological processes, e.g., protein folding and the aggregation of amyloid peptides in Alzheimer’s disease. The…

For the first time, scientists have succeeded in carrying out a cosmological simulation with several trillion particles. The simulation on the CSCS supercomputer Piz Daint provides an important basis for researching the universe with the Euclid satellite, which will be…

The peak epoch of star formation in the Universe, about 9-12 billion years ago, marked a time of vigorous stellar mass growth for most galaxies. The high star formation activity was likely fueled by the accretion of relatively cool gas from…

Software packages for spatial data often implement a hybrid approach of interpreted and compiled programming languages. The compiled parts are usually written in C, C++, or Fortran, and are efficient in terms of computational speed and memory usage. Conversely, the…

We show that real multiplex networks are unexpectedly robust against targeted attacks on high degree nodes, and that hidden interlayer geometric correlations predict this robustness. Without geometric correlations, multiplexes exhibit an abrupt breakdown of mutual connectivity, even with interlayer degree…

Neural networks and deep learning algorithms are currently achieving impressive state-of-the-art results. In parallel computational neuroscience has made tremendous progress with both theories of neural computation and with hardware implementations of dedicated brain-inspired computing platforms. However, despite this remarkable progress,…

Today’s increasingly heterogeneous and specialized hardware mandates the use of complex programming models such as data parallel languages (e.g., CUDA or OpenCL) or the development of specialized domain specific compilers. This makes adding accelerator support into a larger code base not only costly, but…

It is widely believed that the geomagnetic field is created by convection of electrically conducting fluid in the Earth’s molten, metallic core. Simulations of such a huge liquid dynamo machine (rapidly rotating 2300 km thick spherical shell of liquid metal) are computationally extremely…

The driving force for all (bio)molecular processes is the change of free energy. The estimation of free-energy differences from computer simulations remains, however, a challenging task. Rigorous methods to estimate free-energy differences that rely on conformational sampling from molecular dynamics (MD)…

Recent developments in dynamical systems theory have revealed long-lived and coherent Lagrangian (i.e., material) eddies in incompressible, satellite-derived surface ocean velocity fields. Paradoxically, observed drifting buoys and floating matter tend to create dissipative-looking patterns near oceanic eddies, which appear to…

The neural crest (NC) is an embryonic stem/progenitor cell population that generates a diverse array of cell lineages, including peripheral neurons, myelinating Schwann cells, and melanocytes, among others. However, there is a long-standing controversy as to whether this broad developmental…

Cytochrome P450 3A4 (CYP3A4) is the major human P450 responsible for the metabolism of carbamazepine (CBZ). To explore the mechanisms of interactions of CYP3A4 with this anticonvulsive drug, we carried out multiple molecular dynamics (MD) simulations, starting with the complex…

Bichromatic bearings have an innite number of sliding-free states, so called bearing states. For three-dimensional bichromatic bearings whose bearing states have four degrees of freedom, we show how the bearing state can be analytically predicted from the initial state without…

We analyze the properties of naturally formed nano-bubbles in Lennard-Jones molecular dynamics simulations of liquid-to-vapor nucleation in the boiling and the cavitation regimes. The large computational volumes provide a realistic environment at unchanging average temperature and liquid pressure, which allows…

One of the most important advancements in theoretical epidemiology has been the development of methods that account for realistic host population structure. The central finding is that heterogeneity in contact networks, such as the presence of ‘superspreaders’, accelerates infectious disease…

We propose and analyze an algorithm for the robust construction of curved meshes in two and three dimensions. The meshes are made of curved simplexes. The algorithm starts from a mesh made of straight simplexes, and using a linear elasticity…

Since its formulation in the late 1940s, the Feynman–Kac formula has proven to be an effective tool for both theoretical reformulations and practical simulations of differential equations. The link it establishes between such equations and stochastic processes can be exploited…

A series of m-terphenyl-substituted silanes was prepared and studied with regard to the steric and electronic interactions between the silyl core and the terphenyl shroud. Only weak conformational preferences were observed for the core, but the π-basicity of the lateral…

Most Semantic Web applications rely on querying graphs, typically by using SPARQL with a triple store. Increasingly, applications also analyze properties of the graph structure to compute statistical inferences. The current Semantic Web infrastructure, however, does not efficiently support such…