Programme

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!

Programme 1.01

     

Day 1 (Monday 28th May)

11.45 - 12.15 Registration

 

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

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)   

 

Third Session ― Chair Outi Haapanen

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

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 KubečkaConfigurational 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

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

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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