CCD 2018 commenced at noon on Monday, May 28th.
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 |
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First Session ― Chair Ilpo Vattulainen |
| 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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