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The Laboratory for Computational Molecular Design at ISIC devises original and accurate methodologies to establish, in silico, key structure property relationships of large chemical systems with particular emphasis on those associated with pi-conjugated fr ...
To identify physical parameters of a large structural system, the computational challenges in dealing with a large number of unknowns are formidable. A divide-and-conquer approach is often required to partition the structural system into many substructures ...
Various oxidants such as chlorine, chlorine dioxide, ferrateVI, ozone, and hydroxyl radicals can be applied for eliminating organic micropollutant by oxidative transformation during water treatment in systems such as drinking water, wastewater, and water r ...
Indoleamine 2,3-dioxygenase 1 (IDO1) is an important therapeutic target treatment of diseases such as cancer that involve pathological immune escape. Starting from the scaffold of our previously discovered IDO1 inhibitor 4-phenyl-1,2,3-triazole, we used co ...
Bicyclic peptides binding to targets of interest can be isolated from combinatorial libraries using a phage display-based approach. In a first project of this thesis, we aimed at generating bicyclic peptide inhibitors of matrix metalloproteinases (MMPs), a ...
Since the rise of occupational safety and health research on nanomaterials a lot of progress has been made in generating health effects and exposure data. However, when detailed quantitative risk analysis is in question, more research is needed, especially ...
Since the rise of occupational safety and health research on nanomaterials a lot of progress has been made in generating health effects and exposure data. However, when detailed quantitative risk analysis is in question, more research is needed, especially ...
Latent variable models provide valuable compact representations for learning and inference in many computer vision tasks. However, most existing models cannot directly encode prior knowledge about the specific problem at hand. In this paper, we introduce a ...
Atomistic models for friction suffer from the severe length- and time-scale restrictions of molecular dynamics. Even when they yield good qualitative results, it is difficult to draw meaningful quantitative conclusions from them. In this paper, a novel app ...
Multimode planar polymer waveguides were fabricated on hybrid polymer nanoporous layers with a fast industrial aqueous-based method well adapted to coat large-surface plastic substrates and easily scalable up to economical mass production volumes. Using a ...