On Monday evening, the City of Helsinki welcomed us in the Empire Room of the the Old Court House, a.k.a. the Bock House, at a reception hosted by Deputy Mayor for Education Pia Pakarinen, and Senior Adviser to the Mayor Victor Andersson. Thanks for a great event in a stunning hall!
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Day 1 (Monday 28th May) |
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| 11.45 - 12.15 | Registration |
First Session ― Chair Ilpo Vattulainen |
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| 12.15 - 12.25 | Welcome |
| 12.25 - 13.10 |
P1: Antti Poso, Virtual screening: (false) positive (or negative) results 2000-2017 |
| 13.10 - 13.40 | I1: Alex Bunker, The catalytic mechanism of MB-COMT: A story a decade in the making |
| 13.40 - 14.10 | I2: Mark Johnson, How can a one-atom change contribute to rheumatoid arthritis? |
| 14.10 - 14.40 | Coffee break |
Second Session ― Chair Vivek Sharma |
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| 14.40 - 15.25 |
P2: Edina Rosta, Coarse graining and molecular kinetics from biased simulations |
| 15.25 - 15.45 | C1: Petra Imhof, Transition Networks for Modelling Enzymatic Catalysis |
| 15.45 - 16.15 | I3: Karoliina Honkala, On the mechanism of the water-gas shift reaction on ZrO2 |
| 16.15 - 16.35 | C2: Fabio Lolicato, Initial steps in the Basic Fibroblast Growth Factor Oligomerization |
| 16.35 - 16.55 | C3: Samuli Ollila, Combining MD Simulations and NMR Experiments to Model Complex Biomolecular Systems |
| 17.00 - 18.30 | Poster session |
| 19.00 - 20.00 | City Reception, Empire Room, Bock House |
Day 2 (Tuesday 29th May) |
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Third Session ― Chair Outi Haapanen |
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| 09.00 - 09.45 |
P3: Tristan Bereau, Multiscale simulations augmented by data-driven methods |
| 09.45 - 10.15 | I4: Jaakko Akola, Rational design of catalyst nanoparticles: Bridging atomistic simulations and experiments |
| 10.15 - 10.45 | I5: Gerrit Groenhof, Manipulating molecules with mirrors: Multi-scale molecular dynamics simulations of polaritonic chemistry |
| 10.45 - 11.05 | C4: Patrick Rinke, Database Driven Research and the Novel Materials Discovery Laboratory |
| 11.05 - 11.30 | Coffee break |
Fourth Session ― Chair Gerrit Groenhof |
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| 11.30 - 12.00 | I6: Esa Räsänen, Time-series analysis of complex physiological signals |
| 12.00 - 12.30 | I7: Juha Vaara, Quantum-chemical computation of pNMR parameters |
| 12.30 - 13.00 | I8: Hanna Vehkamäki, Understanding nanoparticle formation in the atmosphere |
| 13.00 - 13.20 | C5: Jakub Kubečka, Configurational sampling of non-covalently bonded molecular clusters |
| 13.20 - 14.45 | Lunch: https://www.helsinki.fi/en/conferences/computational-chemistry-days-2018/lunch |
Fifth Session ― Chair Hanna Vehkamäki |
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| 14.45 - 15.30 |
P4: Roland Lindh, The Matter Simulation (R)evolution |
| 15.30 - 15.50 | C6: Benedicte Ofstad, Non-orthogonal orbital optimized coupled-cluster, numerical results |
| 15.50 - 16.10 | C7: Mikhail Kuklin, Structure prediction of magnetic transition metal oxides by using evolutionary algorithms and hybrid DFT |
| 16.10 - 16.35 | Coffee break |
Last Session ― Chair Mikael Johansson |
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| 16.35 - 16.55 | C8: Silvio Osella, Rational Design of Bio-Organic Systems for Biomimetic Applications |
| 16.55 - 17.25 | I9: Kai Nordlund, Simulations of nonequilibrium physico-chemical effects with reactive classical interatomic potentials: The good, the bad and the ugly |
| 17.25 - 17.55 | I10: Dage Sundholm, Twisted, toroidal and helical |
| 17.55 - 18.05 | Poster Prizes, Closing words, Goodbyes |
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