by Joerg Simon Wicker | Jun 30, 2021 | Cheminformatics, Join us, Spatio-temporal Data Mining
Summary Molecular dynamics (MD) simulations encompass a range of computational techniques useful to sample the dynamical behaviour of molecules and relate it to their structure. Finding the link between molecular dynamics and molecular function is key to the...
by Joerg Simon Wicker | Jun 22, 2021 | Cheminformatics, Computational Sustainability, Join us
Summary As new mass spectrometry (MS) technologies are rapidly developed to cope with the complexity of biological samples emerging in environmental and biomedical sciences, standard tools for MS analysis fail to exploit the full data potential offered by the new...
by Joerg Simon Wicker | Jun 21, 2021 | Cheminformatics, Computational Sustainability, Join us
Summary In Cheminformatics, a common task is to predict metabolic reactions and pathways. This is usually done by encoding expert knowledge into transformation rules which are generalisations of collections of reactions and work similar to regular expressions. If the...
by Joerg Simon Wicker | Jun 30, 2020 | Cheminformatics, Computational Sustainability, Projects
enviPath is both, a database and a prediction system, for the microbial biotransformation of organic environmental contaminants. The database provides the possibility to store and view experimentally observed biotransformation pathways, and supports annotating...
