Scientific Highlights

Bioinformatics Highlight: Assessing protein mass spectrometry data using Percolator – how to weed out valuable information from the noise

Mass spectrometry (MS) is currently the most effective way to analyze protein on a large scale, and hence one of the most important tools for answering those questions. There are still however difficult challenges in analysing the wealth of data MS-based experiments produce.

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Bioinformatics Highlight: Protein structure prediction — state-of-the-art methods proven in contests

Several scientists in the Bioinformatics community study and develop methods for protein structure prediction.

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Brain-IT Highlight: D1R-Golf signaling modules segregate into compartments

The development of a large signaling model that takes into consideration the existence of at least two D1R-Golf signaling compartments explains the data pattern. …

 

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Brain-IT Highlight: D1R-Golf signaling modules segregate into compartments

The development of a large signaling model that takes into consideration the existence of at least two D1R-Golf signaling compartments explains the data pattern. …

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Brain-IT Highlight: Workflows for the estimation of model parameters

When modeling subcellular signaling pathways, experimental data are integrated into a precise and structured framework from which it is possible to make predictions that could be tested experimentally. …

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Electronic Highlight: Development of the Dalton program

Two powerful molecular electronic structure programs, Dalton and lsDalton, provide an extensive functionality for the calculation of molecular properties. …

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Electronic Highlight: Hyperfine Splitting and Room-Temperature Ferromagnetism of Ni at Multimegabar Pressure

Observed magnetic hyperfine splitting confirms the ferromagnetic state of Ni up to 260 GPa, the highest pressure where magnetism in any material has been observed so far. …

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Electronic Highlight: Machine Learning Energies of 2 Million Elpasolite (ABC2D6) Crystals

Elpasolite is a common crystal structure. We have developed and trained a machine learning model to predict formation energies of all 2M pristine ABC2D6 elpasolite crystals that can be made up from main-group elements (up to bismuth). …

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Electronic Highlight: On the Influence of Water on the Electronic Structure of Firefly Oxyluciferin Anions

Combining molecular dynamics simulations and time-dependent density functional theory calculations indicate that the preferred binding site for the water molecule is the phenolate oxygen of the anion. …

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FLOW Highlight: Fully resolved simulations of fibers with a significant size in turbulent flows

The interaction between fibers and carrier fluid is modeled through an external boundary force method. …

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