Pre-conference workshop
Friday, May 8th, 2026, at The University Computing Centre (SRCE) (12:30 – 17:00, including the break)
Gordan Horvat (Department of Chemistry, Faculty of Science, University of Zagreb)
A beginner’s guide to GROMACS and best practices on Supek supercomputer
An introductory GROMACS Workshop with BASH Scripting — a hands-on session designed for beginners interested in molecular dynamics simulations. The workshop will cover the fundamentals of using GROMACS for biomolecular modeling, along with essential BASH scripting techniques to automate and streamline simulation workflows. Whether you’re new to computational chemistry or looking to enhance your command-line skills, this session will provide a practical foundation to get you started. No prior experience is required — just bring your curiosity and willingness to learn!
The Conference
Saturday, May 9th, 2026, at The Ruđer Bošković Institute (9:00 – 17:30, including the lunch and coffee breaks)
Invited lectures:
- Pedro Alexandrino Fernandes (Dept. of Chemistry and Biochemistry, University of Porto, Porto, Portugal)
Toxins In Motion: Computational Exploration of Snake Venom Protein Mechanisms - Daniela Kalafatović (Faculty of Engineering, University of Rijeka, Rijeka, Croatia)
Generative AI in Peptide Discovery - Ivana Nikšić-Franjić (Ruđer Bošković Institute, Zagreb, Croatia)
The (Super)Chaotropic Effect: A Computational Chemist’s Perspective - Fabijan Pavošević (Algorithmiq, Helsinki, Finland)
Molecular Excitation Energies Simulated on a Superconducting Quantum Computer - Igor Rončević (University of Manchester, Manchester, United Kingdom)
A Molecule with Half-Möbius Topology - Ana Sunčana Smith (Friedrich Alexander University Erlangen-Nürnberg, Erlangen, Germany / Ruđer Bošković Institute, Zagreb, Croatia)
Computational Mechanochemistry - Antonija Tomić (Ruđer Bošković Institute, Zagreb, Croatia)
A Multidisciplinary Approach to Understanding How DPP3 Catalytic Activity Influences Its Interaction with Keap1 and Vice Versa - Bojan Žagrović (Max Perutz Labs, University of Vienna, Vienna, Austria)
The Physicochemical Code of RNA-Protein Biology
Contributed lectures:
- Margarita Bužančić Milosavljević (University of Split, Split), Antonija Mravak and Martina Perić Bakulić
Molecular Engineering of DSSC Sensitizers: A DFT Study - Beren Dempsey, Ashok Keerthi and Igor Rončević (University of Manchester, Manchester)
Tuning Spin Polarisation in Symmetric Graphene Nanoribbons - Slađana Đorđević and Slavko Radenković (University of Kragujevac, Kragujevac)
σ-Aromaticity in Dicationic Halogenated Cycloalkanes - Marina Juribašić Kulcsár and Mario Pajić (Ruđer Bošković Institute, Zagreb)
Role of Acid Additives in the C–H Bond Activation by Palladium(II) Acetate - Bernhard Kretz and Ivor Lončarić (Ruđer Bošković Institute, Zagreb)
Machine-learning Based Non-Adiabatic Molecular Dynamics for Nano-porous Graphene - Dušan P. Malenov (University of Belgrade, Belgrade), Jelena M. Živković and Snežana D. Zarić
Are Energies of Hydrogen Bonds of Metal Complexes Predictable? Computational Study in the Gas Phase - Davor Šakić (University of Zagreb, Zagreb)
Changing Basis Sets: A Computational Chemist’s Journey into Start-up World - Lucija Vrban Đerek and Robert Vianello (Ruđer Bošković Institute, Zagreb)
Predictive Atomistic Modeling of Antitumor Drug Encapsulation within Supramolecular Hosts