Speakers

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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• Jaakko Akola, Tampere University of Technology: Rational design of catalyst nanoparticles: Bridging atomistic simulations and experiments link
• Alex Bunker, University of Helsinki: The catalytic mechanism of MB-COMT: A story a decade in the making link
• Gerrit Groenhof, University of Jyväskylä: Manipulating molecules with mirrors: Multi-scale molecular dynamics simulations of polaritonic chemistry link
• Karoliina Honkala, University of Jyväskylä: On the mechanism of the water-gas shift reaction on ZrO₂: A first principles microkinetic study link
• Mark Johnson, Åbo Akademi: How can a one-atom change contribute to rheumatoid arthritis? link
• Kari Laasonen, Aalto University link
• Kai Nordlund, University of Helsinki: Simulations of nonequilibrium physico-chemical effects with reactive classical interatomic potentials: The good, the bad and the ugly link
• Esa Räsänen, Tampere University of Technology: Time-series analysis of complex physiological signals link
• Dage Sundholm, University of Helsinki: Twisted, toroidal and helical link
• Juha Vaara, University of Oulu: Quantum-chemical computation of pNMR parameters link
• Hanna Vehkamäki, University of Helsinki: Understanding nanoparticle formation in the atmosphere link

• Petra Imhof, Freie Universität Berlin: Transition Networks for Modelling Enzymatic Catalysis link
• Jakub Kubečka, University of Helsinki: Configurational sampling of non-covalently bonded molecular clusters link
• Mikhail Kuklin, Aalto University: Structure prediction of magnetic transition metal oxides by using evolutionary algorithms and hybrid DFT link
• Fabio Lolicato, University of Helsinki: Initial Steps in the Basic Fibroblast Growth Factor Oligomerization link
• Benedicte Ofstad, University of Oslo: Non-orthogonal orbital optimized coupled-cluster, numerical results link
• Samuli Ollila, University of Helsinki: Combining MD Simulations and NMR Experiments to Model Complex Biomolecular Systems link
• Silvio Osella, University of Warsaw: Rational Design of Bio-Organic Systems for Biomimetic Applications link
• Patrick Rinke, Aalto University: Database Driven Research and the Novel Materials Discovery Laboratory link