Ruđer Bošković Institute, Zagreb, September 24, 2022
The Book of Abstracts is available here.
08:45 – 09:00 Opening addresses
1st session (moderator: Ines Despotović)
09:00 – 09:30 Luca Grisanti (RBI)
Multiscale Modeling of Organic and Bio-materials: Energy Transfer and Molecular Excitons (IL)
09:30 – 10:00 Davor Šakić (FBF)
Shining Light on the Old Reaction; Reneissance of the Hofmann–Löffler–Freytag Reaction (IL)
10:00 – 10:20 Davor Oršolić (RBI) and Tomislav Šmuc
Compound-Kinase Binding Affinity Prediction with Confidence Guarantees (CL)
10:20 – 10:40 Ana Mikelić (PMF-KO), Alma Ramić, Ines Primožić and Tomica Hrenar
Evolution of Inhibition Models for Fluorinated Cinchona Alkaloids by Machine Learning (CL)
10:40 – 11:10 Coffee break
2nd session (moderator: Robert Vianello)
11:10 – 11:40 Sanja Koštrun et al. (Selvita, d.o.o)
Macrolide Inspired Macrocycles as Effective Disruptors of the IL-17A/IL-17RA Interaction (IL)
11:40 – 12:10 Branimir Bertoša (PMF-Zagreb, KO), Sanja Škulj, Antun Barišic and Zoe Jelić Matošević
Computational Study as Guideline for Experimental Research (IL)
12:10 – 12:30 Jurica Novak (OBT-RI)
Computational Chemistry Artillery Against Viruses (CL)
12:30 – 12:50 Dobriša Dobrenić, Emir Imamagić (Srce) and Ivan Marić
Project HR-ZOO – The Final Stages of Implementation (CL)
12:50 – 14:00 Lunch break
3rd session (moderator: Nađa Došlić)
14:00 – 14:30 Mihael Eraković and Marko Cvitaš (PMF-Zagreb, FO)
Vibrational Tunneling Spectra of Molecules via Instanton Theory (IL)
14:30 – 14:50 Mihael Eraković (RBI), Mohamad Al-Jabiri, Aran Insausti, Wolfgang Jäger and Marko T. Cvitaš
Substituent Effect on Tunneling in Heterodimers of Benzoic Acids (CL)
14:50 – 15:10 Gordan Horvat, Marina Kveder and Jiangyang You (RBI)
Modelling Electron Spin Decoherence at Low Temperatures (CL)
15:10 – 15:30 Zara Škibola, Ita Gruić Sovulj and Aleksandra Maršavelski (PMF-KO)
How Norvaline Affect the Stability of Secondary Protein Structures – a Computational Study (CL)
15:30 – 15:50 Tomislav Piteša (RBI), Marin Sapunar and Nađa Došlić
How to Interpret Trajectory Surface Hopping Dynamics? (CL)
15:50 – 16:00 Concluding remarks
16:00 – 18:00 Poster session
18:00 – 24:00 Party near the pool
(IL): invited lecture, (CL): contributed lecture
More photographs from the meeting can be found here.