Affiliation:

Max Planck Institute for Polymer Research, Mainz, Germany

Talk title:

Multiscale simulations augmented by data-driven methods

Scientific interests:

Dr. Bereau is an expert in development of machine learning methods, Markov state modelling, and application of these methods to drug-membrane interactions and peptide folding. These state-of-the-art methods are increasingly used in other fields, such as protein and membrane modelling.

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Affiliation:

Uppsala University, Sweden

Talk title:

The Matter Simulation (R)evolution

Scientific interests:

Prof. Lindh is an expert in high-accuracy quantum chemistry, related method development, and their applications to important areas of research such as energy and health.

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Affiliation:

University of Tübingen, Germany, and University of Eastern Finland, Kuopio

Talk title:

Virtual screening: (false) positive (or negative) results 2000-2017

Scientific interests:

Prof. Poso has expertise in drug design, in particular virtual drug discovery, which allows detection of highly potent compounds from a large database based on virtual high-throughput screening methods, which he also develops. Such computational approaches play an important role by reducing costs and time of drug-development procedure.

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Affiliation:

King's College London, The United Kingdom

Talk title:

Coarse graining and molecular kinetics from biased simulations

Scientific interests:

Dr. Rosta is an expert in enzyme catalysis as well as development of enhanced simulation techniques, in particular free-energy calculations and related method development.

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