The Book of Abstracts is available here, and the photographs from the meeting can be found here.
09:00 – 09:15 Opening addresses
Saturday, May 9th, 2026 (Location: “Ruđer Bošković” Institute, Zagreb, Bijenička 54)
The registration desk will be open on Saturday, May 9th, in the lobby of the I wing, starting at 08:00
1st session (moderator: )
09:15 – 09:45 Pedro Alexandrino Fernandes (University of Porto, Porto), invited lecture
Toxins In Motion: Computational Exploration of Snake Venom Protein Mechanisms
09:45 – 10:15 Bojan Žagrović (University of Vienna, Vienna), invited lecture
The Physicochemical Code of RNA-Protein Biology
10:15 – 10:45 Daniela Kalafatović (University of Rijeka, Rijeka), invited lecture
Generative AI in Peptide Discovery
10:45 – 11:15 Antonija Tomić (Ruđer Bošković Institute, Zagreb), invited lecture
A Multidisciplinary Approach to Understanding How DPP3 Catalytic Activity Influences Its Interaction with Keap1 and Vice Versa
Coffee break 11:15 – 12:00
2nd session (moderator: )
12:00 – 12:30 Ana Sunčana Smith (Friedrich Alexander University Erlangen-Nürnberg, Erlangen / Ruđer Bošković Institute, Zagreb), invited lecture
Computational Mechanochemistry
12:30 – 13:00 Fabijan Pavošević (Algorithmiq, Helsinki), invited lecture
Molecular Excitation Energies Simulated on a Superconducting Quantum Computer
13:00 – 13:30 Ivana Nikšić-Franjić (Ruđer Bošković Institute, Zagreb), invited lecture
The (Super)Chaotropic Effect: A Computational Chemist’s Perspective
13:30 – 13:45 Margarita Bužančić Milosavljević (University of Split, Split), Antonija Mravak and Martina Perić Bakulić, contributed lecture
Molecular Engineering of DSSC Sensitizers: A DFT Study
13:45 – 14:00 Davor Šakić (University of Zagreb, Zagreb), contributed lecture
Changing Basis Sets: A Computational Chemist’s Journey into Start-up World
Lunch break 14:00 – 15:30
3rd session (moderator: )
15:30 – 16:00 Igor Rončević (University of Manchester, Manchester), invited lecture
A Molecule with Half-Möbius Topology
16:00 – 16:15 Beren Dempsey, Ashok Keerthi and Igor Rončević (University of Manchester, Manchester), contributed lecture
Tuning Spin Polarisation in Symmetric Graphene Nanoribbons
16:15 – 16:30 Slađana Đorđević and Slavko Radenković (University of Kragujevac, Kragujevac), contributed lecture
σ-Aromaticity in Dicationic Halogenated Cycloalkanes
16:30 – 16:45 Bernhard Kretz and Ivor Lončarić (Ruđer Bošković Institute, Zagreb), contributed lecture
Machine-learning Based Non-Adiabatic Molecular Dynamics for Nano-porous Graphene
16:45 – 17:00 Dušan P. Malenov (University of Belgrade, Belgrade), Jelena M. Živković and Snežana D. Zarić, contributed lecture
Are Energies of Hydrogen Bonds of Metal Complexes Predictable? Computational Study in the Gas Phase
17:00 – 17:15 Marina Juribašić Kulcsár and Mario Pajić (Ruđer Bošković Institute, Zagreb), contributed lecture
Role of Acid Additives in the C–H Bond Activation by Palladium(II) Acetate
17:15 – 17:30 Lucija Vrban Đerek and Robert Vianello (Ruđer Bošković Institute, Zagreb), contributed lecture
Predictive Atomistic Modeling of Antitumor Drug Encapsulation within Supramolecular Hosts
17:30 – 17:35 Concluding remarks
Poster session with more coffee 17:35 – 22:00
- Gjino Šutić
Yellow K2 – Potential Next Generation NSAID - Vjeran Gomzi, Iva Movre Šapić and Andrej Vidak
Reactive Force-Field Parameter Optimization for Fe/P/C/O/H Systems - 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