The Book of Abstracts is available here, and the photographs from the meeting can be found here.
08:45 – 09:00 Opening addresses
Saturday, June 7th, 2025 (Location: Botanical Garden “Fran Kušan”, Faculty of Pharmacy and Biochemistry, Schrottova 37)
The registration desk will be open on Saturday, June 7th, in the lobby, starting at 08:00
1st session (moderator: Tomislav Piteša)
09:00 – 09:30 Antonija Mravak (FCT, Split), Stefan Vajda, Richard A. J. O’Hair and Vlasta Bonačić-Koutecký, invited lecture
Translating insights from gas phase catalysts into solid state materials for sustainable future
09:30 – 10:00 Robert Vianello (RBI, Zagreb), invited lecture
With a little help from computer-aided drug design: new antitumor agents as tubulin polymerization inhibitors
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, contributed lecture
Computational methods for predicting the pKa of terminal alkynes
10:30 – 10:45 Tea Frey and Ivan Kodrin (DC-FS, Zagreb), contributed lecture
Computational investigation of mechanical properties of organic molecular crystals
Coffee break 10:45 – 11:30
2nd session (moderator: Tana Tandarić)
11:30 – 12:00 Igor Rončević (DC-UM, Manchester), invited lecture
Conjugated π-systems and how to describe them
12:00 – 12:30 Hanfeng Cai, Zoran Štefanić, Tomica Hrenar, Ayelet Fishman and Aleksandra Maršavelski (DC-FS, Zagreb), invited lecture
Allosteric regulation and structural dynamics of thermostable L-lactate dehydrogenase: insights from molecular dynamics simulations and experimental analysis
12:30 – 12:45 Vlasta Mohaček Grošev (RBI, Zagreb) and Jože Grdadolnik, contributed lecture
Hyaluronic acid dipeptide gels studied by Raman spectroscopy, atomic force microscopy and DFT calculations
12:45 – 13:00 Haseena Sheik, Luca Grisanti and Antonio Prlj (RBI, Zagreb), contributed lecture
Study of photorelaxation pathways in 7H and 9H tautomers of 2,6-diaminopurine
13:00 – 13:15 Nenad Mijić and Emir Imamagić (Srce), contributed lecture
Benchmark of linear algebra libraries accelerated on graphical processors
Lunch break 13:15 – 14:45
3rd session (moderator: Antonio Prlj)
14:45 – 15:15 Jaka Sočan (NCI, Ljubljana), invited lecture
The quest for real density-splay coupling constant
15:15 – 15:45 Mihael Eraković (RBI, Zagreb) and Markus Reiher, invited lecture
Spin-free SC-NEVPT2 method for the quantum embedding of the open-shell systems
15:45 – 16:15 Martina Manenica (Hikma Ltd.) and Branimir Bertoša, invited lecture
Activation mechanism of transcription factor MntR from the bacterium Halalkalibacterium halodurans for DNA binding
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, contributed lecture
Monte Carlo study of alignment of microscopic disks by critical Casimir forces
16:30 – 16:45 Martina Perić Bakulić (FCT, Split), contributed lecture
Noble metal nanoclusters: tiny structures, big impact
16:45 – 16:50 Concluding remarks
Poster session with more coffee 17:00 – 21:00
- Stipe Blažević, Tea Frey and Ivan Kodrin
Computational study of mechanical properties of halogenated azobenzene crystals - Jakov Borovec, Toni Divjak, Alma Ramić, Nika Jakobović, Bruna Bakota, Karla Krstinić, Ines Primožič and Tomica Hrenar
Selective butyrylcholinesterase inhibition by α-acylaminobenzamides: a quantum chemical docking study - Margarita Bužančić Milosavljević
Predicting fluorescence efficiency of J-aggregate squaraine dyes as (semi)transparent solar concentrator luminophores - Andrea Cocut and Marin Sapunar
Estimating spectral bandwidths with the nuclear ensemble approach - Robert Cvjetinović, Rajko Ćosić, Jovan Odavić, Marin Sapunar and Nađa Došlić
Vibrational self-consistent field theory based Wigner distribution for sampling initial conditions for trajectory surface hopping dynamics - Dea Demeter, Nikola Basarić and Višnja Stepanić
In silico profiling of physicochemical and ADMET properties of boron compounds - Zoran Glasovac, Ivana Antol and Davor Margetić
Computational investigation of the novel diaminoterephthalate-based fluorophores - Vjeran Gomzi and Jakov Juvančić
Optuna package in reactive force-field optimization: the Li/O case study - Igor Kerš, Tea Frey and Ivan Kodrin
Computational Study of Mechanically Flexible Polymorphs of Halogenated Phenyl Benzoates - Lea Komočar, Mateja Pisačić, Marijana Đaković and Ivan Kodrin
Computational studies of flexible cadmium(II) and copper(II) coordination polymers - Chaiyaporn Lakmuang and Boodsarin Sawatlon
Mechanistic study of the conversion of primary alcohols and butadiene to branched ketones using rhodium catalyst - Antonio Ljulj, Lea Malezan, Maria Kolympadi Marković, Dean Marković and Valerije Vrček
Tools for prediction of pKa values of acetylenes: GIAO-NMR chemical shifts and hydrogen exchange barriers - Luka Petohleb, Antonia Matić and Antonija Tomić
Screening of commercial compound library for novel catalytic inhibitors of DPP3 - Zrinka Pišonić, Jakov Borovec, Tomica Hrenar and Aleksandra Maršavelski
Integrating computational IR spectroscopy and principal component analysis for monitoring mechanoenzymatic transformation of glycolic acid - Lucija Vrban and Robert Vianello
Disruption of monoamine oxidase B enzyme by SARS-CoV-2 spike protein: implications for neurodegenerative diseases - Nina Tokić and Marko Tomislav Cvitaš
Quantum tunneling in the low-lying water hexamer isomers - Sanja Tomić, Ana Tomašić Paić, Lucija Horvat and Mihaela Matovina
Identification of SH2D3C as a novel interactor of DPP III - Tomislav Došlić, Manuel Martinović and Nađa Došlić
Stability indicators of hydrogenated fullerenes