The University of Zagreb, Faculty of Pharmacy and Biochemistry, Zagreb, June 07, 2025
The Book of Abstracts is available here.
08:45 – 09:00 Opening addresses
1st session (moderator: Tomislav Piteša)
09:00 – 09:30 Antonija Mravak (FCT, Split), Stefan Vajda, Richard A. J. O’Hair and Vlasta Bonačić-Koutecký
Translating insights from gas phase catalysts into solid state materials for sustainable future (IL)
09:30 – 10:00 Robert Vianello (RBI, Zagreb)
With a little help from computer-aided drug design: new antitumor agents as tubulin polymerization inhibitors (IL)
10:00 – 10:15 Marina Juribašić Kulcsár and Mario Pajić (RBI, Zagreb), contributed lecture
Experimental work guided by computational results: reactions of boronic acids and amines give structurally-diverse B←N adducts
10:15 – 10:30 Antonio Ljulj (FPB, Zagreb), Lea Malezan, Maria Kolympadi Marković, Dean Marković, Davor Šakić and Valerije Vrček
Computational methods for predicting the pKa of terminal alkynes (CL)
10:30 – 10:45 Tea Frey and Ivan Kodrin (DC-FS, Zagreb)
Computational investigation of mechanical properties of organic molecular crystals (CL)
Coffee break 10:45 – 11:30
2nd session (moderator: Tana Tandarić)
11:30 – 12:00 Igor Rončević (DC-UM, Manchester)
Conjugated π-systems and how to describe them (IL)
12:00 – 12:30 Hanfeng Cai, Zoran Štefanić, Tomica Hrenar, Ayelet Fishman and Aleksandra Maršavelski (DC-FS, Zagreb)
Allosteric regulation and structural dynamics of thermostable L-lactate dehydrogenase: insights from molecular dynamics simulations and experimental analysis (IL)
12:30 – 12:45 Vlasta Mohaček Grošev (RBI, Zagreb) and Jože Grdadolnik
Hyaluronic acid dipeptide gels studied by Raman spectroscopy, atomic force microscopy and DFT calculations (CL)
12:45 – 13:00 Haseena Sheik, Luca Grisanti and Antonio Prlj (RBI, Zagreb)
Study of photorelaxation pathways in 7H and 9H tautomers of 2,6-diaminopurine (CL)
13:00 – 13:15 Nenad Mijić and Emir Imamagić (Srce)
Benchmark of linear algebra libraries accelerated on graphical processors (CL)
Lunch break 13:15 – 14:45
3rd session (moderator: Antonio Prlj)
14:45 – 15:15 Jaka Sočan (NCI, Ljubljana)
The quest for real density-splay coupling constant (IL)
15:15 – 15:45 Mihael Eraković (RBI, Zagreb) and Markus Reiher
Spin-free SC-NEVPT2 method for the quantum embedding of the open-shell systems (IL)
15:45 – 16:15 Martina Manenica (Hikma Ltd.) and Branimir Bertoša
Activation mechanism of transcription factor MntR from the bacterium Halalkalibacterium halodurans for DNA binding (IL)
16:15 – 16:30 Gan Wang, Piotr Nowakowski (RBI, Zagreb), Nima Farahmand Bafi, Benjamin Midtvedt, Falko Schmidt, Agnese Callegari, Ruggero Verre, Mikael Käll, Siegfried Dietrich, Svyatoslav Kondrat and Giovanni Volpe
Monte Carlo study of alignment of microscopic disks by critical Casimir forces (CL)
16:30 – 16:45 Martina Perić Bakulić (FCT, Split)
Noble metal nanoclusters: tiny structures, big impact (CL)
16:45 – 16:50 Concluding remarks
(IL): invited lecture, (CL): contributed lecture
More photographs from the meeting can be found here.