Ruđer Bošković Institute, Zagreb, May 8-9, 2026
The Book of Abstracts is available here.
The photographs from the pre-conference workshop on Gromacs are here, and those from the conference are here.
Pre-conference workshops at the University Computing Centre SRCE, Zagreb
Friday, May 8th, 2026
10:00 – 11:00 Kristijan Dekanić (Srce, Zagreb)
Introductory course on Linux command line interface
11:00 – 12:00 Kristijan Dekanić (Srce, Zagreb)
Introductory course on using the Supek supercomputer
12:30 – 17:00 Gordan Horvat (Department of Chemistry, University of Zagreb Faculty of Science, Zagreb)
A beginner’s guide to GROMACS and best practices on Supek supercomputer
The Conference at the Ruđer Bošković Institute, Zagreb
Saturday, May 9th, 2026
08:45 – 09:00 Opening addresses
Dr. sc. David Smith, director of the Ruđer Bošković Institute
Prof. dr. sc. Ivančica Ternjej, dean of the University of Zagreb Faculty of Science
Prof. dr. sc. Zrinka Rajić, dean of the University of Zagreb Faculty of Pharmacy and Biochemistry
Ivan Marić, director of the University of Zagreb University Computing Centre SRCE
Prof. dr. sc. Ernest Meštrović, president of the Croatian Chemical Society
1st session (moderator: Branimir Bertoša)
09:15 – 09:45 Pedro Alexandrino Fernandes (University of Porto, Porto)
Toxins In Motion: Computational Exploration of Snake Venom Protein Mechanisms (IL)
09:45 – 10:15 Bojan Žagrović (University of Vienna, Vienna)
The Physicochemical Code of RNA-Protein Biology (IL)
10:15 – 10:45 Antonija Tomić (Ruđer Bošković Institute, Zagreb)
A Multidisciplinary Approach to Understanding How DPP3 Catalytic Activity Influences Its Interaction with Keap1 and Vice Versa (IL)
10:45 – 11:00 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 (CL)
11:00 – 11:15 Lucija Vrban Đerek and Robert Vianello (Ruđer Bošković Institute, Zagreb)
Predictive Atomistic Modeling of Antitumor Drug Encapsulation within Supramolecular Hosts (CL)
Coffee break 11:15 – 12:00
2nd session (moderator: Marin Sapunar)
12:00 – 12:30 Ana Sunčana Smith (Friedrich Alexander University Erlangen-Nürnberg, Erlangen / Ruđer Bošković Institute, Zagreb)
Computational Mechanochemistry (IL)
12:30 – 13:00 Fabijan Pavošević (Algorithmiq, Helsinki)
Molecular Excitation Energies Simulated on a Superconducting Quantum Computer (IL)
13:00 – 13:30 Ivana Nikšić-Franjić (Ruđer Bošković Institute, Zagreb)
The (Super)Chaotropic Effect: A Computational Chemist’s Perspective (IL)
13:30 – 13:45 Margarita Bužančić Milosavljević (University of Split, Split), Antonija Mravak and Martina Perić Bakulić
Molecular Engineering of DSSC Sensitizers: A DFT Study (CL)
13:45 – 14:00 Davor Šakić (University of Zagreb, Zagreb)
Changing Basis Sets: A Computational Chemist’s Journey into Start-up World (CL)
Lunch break 14:00 – 15:30
3rd session (moderator: Valerije Vrček)
15:30 – 16:00 Daniela Kalafatović (University of Rijeka, Rijeka)
Generative AI in Peptide Discovery (IL)
16:00 – 16:30 Igor Rončević (University of Manchester, Manchester)
A Molecule with Half-Möbius Topology (IL)
16:30 – 16:45 Beren Dempsey, Ashok Keerthi and Igor Rončević (University of Manchester, Manchester)
Tuning Spin Polarisation in Symmetric Graphene Nanoribbons (CL)
16:45 – 17:00 Slađana Đorđević and Slavko Radenković (University of Kragujevac, Kragujevac)
σ-Aromaticity in Dicationic Halogenated Cycloalkanes (CL)
17:00 – 17:15 Bernhard Kretz and Ivor Lončarić (Ruđer Bošković Institute, Zagreb)
Machine-learning Based Non-Adiabatic Molecular Dynamics for Nano-porous Graphene (CL)
17:15 – 17:30 Marina Juribašić Kulcsár and Mario Pajić (Ruđer Bošković Institute, Zagreb)
Role of Acid Additives in the C–H Bond Activation by Palladium(II) Acetate (CL)
17:30 – 17:35 Concluding remarks
17:35 – 22:00 Poster session with more coffee (moderator: Marko Tomislav Cvitaš)
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
Mateo Topalović, Ivana Marković, Vlatka Periša, Maja Lukić, Ema Pavičić, Iva Lukić, Stefan Mrđenović, Igor Lukačević and Željko Debeljak
Single-Cell Metabolite Annotation by Tandem Mass Spectrometry and Ab Initio Molecular Dynamics
Chaiyaporn Lakmuang and Antonio Prlj,
Low-lying ππ* Excited States in Five-Membered Ring Heterocycles: a Continuing Challenge
Lucija Vrban Đerek, Janez Mavri and Robert Vianello,
SARS-CoV-2 Spike Protein Interaction with Monoamine Oxidase B: Implications for Neurodegeneration
Zoran Glasovac, Borislav Kovačević and Davor Margetić
Tuning Hydricity of the Benzimidazole Hydride Donors – A Computational Approach
Nina Tokić and Marko Tomislav Cvitaš
Tunneling Splittings of the Enolic Acetylacetone
Antonio Ljulj, Elena Erlić, Anamarija Jurjević and Valerije Vrček
DFT Study of Cyclophosphamide/Ifosfamide Chlorination: Effects of Speciation, Conformation and Explicit Solvation
Manuel Martinović, Josip Draženović, Nikola Basarić and Nađa Došlić
Structural and Electronic Properties of 1- and 2-Naphthylamines in Aqueous Solutions
Katarina A. Ćeranić, Snežana D. Zarić and Dušan P. Malenov,
Deciphering the Strength of Cation-π Interactions of Benzene Sandwich Compounds with the Help of AIM, XEDA and NOCV
Mario Damjanović and Borislav Kovačević
Computational Modeling of Phosphorus-Based Metal-Free Hydride Donors
Marko Babić, Goran Mauša and Daniela Kalafatovic
Differences in Aggregation Profiles Between Coarse-Grained and All-Atom Simulations: a Case Study of the IMGIIA Hexapeptide
Željka Petrović, Ines Despotović and Jozefina Katić
Combined DFT and Experimental Study of Anti-Corrosion Coatings for Dental Implants
Tea Frey, Matija Popović, Ivana Biljan and Ivan Kodrin
Band Gap and CO2 Capture Engineering in Porphyrin-Based Porous Organic Polymers
Matej Bubaš, Matej Huš, Nataša Novak Tušar and Magdalena Jabłońska
DFT-Guided Insights into Zeolite-Based Catalysts for DeNOx-SCR Reaction
Filip Vretenar and Željka Ujević Andrijić
In Silico Prediction of Pharmaceutical Cocrystal Formation Using Explainable Machine Learning
Davor Margetić, Borislav Kovačević and Darko Babić
100 years of the Croatian Chemical Society and 55 years of the Section for Theoretical and Computational Chemistry
Vladislava Petkova, Blaga Blagoeva, Georgi Mateev and Nikoleta Kircheva
E/Z Isomerization of Brilliant Yellow: A Theoretical Study of Its Photoactive Forms
Anamarija Pulitika, Panaghiotis Karamanis, Hrvoje Kušić and Ana Lončarić Božić
Molecular Dynamics Study of Microplastic-Pollutant Adsorption
Josipa Šajnović, Anamarija Briš and Davor Margetić
Substituent Effects on the Intramolecular Cyclization of Dibenzoguanidine Precursors: A Computational Study
Petar Štrbac, Ivana Antol and Davor Margetić
Computational Analysis of Isoindole-Based Reagents for Guanidinylation
Bruna Bakota, Jakov Borovec, Toni Divjak, Alma Ramić, Ines Primožić and Tomica Hrenar
High-Throughput Quantum-Chemical Docking for Novel Compounds as Potential Alzheimer’s Therapeutics
Ena Dražić, Ivan R. Sasselli, Helena S. Azevedo and Daniela Kalafatović
Combined Experimental and Molecular Dynamics Insight into Assembly of Fmoc-Amino Acid Building Blocks
Robert Cvjetinović, Mihael Eraković, Nađa Došlić and Marin Sapunar
Sampling the Wigner Distribution Obtained from Correlated Vibrational Wave Functions
Martina Rajić, Janez Mavri and Jernej Stare
Small Mutation, Big Impact: How a Single Change Influences Electrostatic Interactions and Performance of MAO-A Enzyme Linked to Brunner Syndrome
Sanja Vojvodić, Giorgia Roticiani, Mario Vazdar and Elena E. Pohl
From Structure to Function: UCP1 Cavity Interactions Revealed by Molecular Dynamics Simulations
Karla Krstinić, Jakov Borovec, Zrinka Pišonić and Tomica Hrenar
Quantum Chemical Prediction of Spectra for Key Prebiotic Molecules
Silvia–Maria Franov, Ivo Crnolatac, Dalibor Merunka, Dijana Žilić, Ivo Piantanida, Ivana Leščić Ašler and Branimir Bertoša
Metal-Driven Allosteric Regulation of the MtsR Metalloregulator: Mechanistic Insights into Activation and DNA Binding
Marta Vukić, Matej Kožić and Branimir Bertoša
Molecular Dynamics Study of Ion-Mediated DNA-Membrane Interactions
Yifan Su, Nađa Došlić, Manuel Martinović, Mladena Glavaš Josip Draženović, Jiani Ma and Nikola Basarić
Tuning Excited-State Pathways for Ultrafast Aza-Quinone Methide Formation
Katarina Šestić, Matej Kožić and Branimir Bertoša
Electroporation of a Native-like E. Coli Membrane Model
Haseena Sheik, Luca Grisanti, Tea Ostojić, Chaiyaporn Lakmuang, Barbara Rossi and Antonio Prlj
Investigating Photodynamics of Nucleobase–Water Systems
Paolo Škrlj, Antun Rebić and Dorian Dulčić
Convergent Transcriptomic and Pharmacophore Evidence for CDK4/6, HDAC nd MEK Inhibitor Repurposing in Urothelial Carcinoma
Organizing committee: Darko Babić (RBI, Zagreb), Danijela Barić (RBI, Zagreb), Branimir Bertoša (UniZg-FS, Zagreb), Marko Cvitaš (UniZg-FS, Zagreb), Ines Despotović (RBI, Zagreb), Luca Grisanti (CNR-IOM, Trieste), Emir Imamagić (SRCE, Zagreb), Ivan Kodrin (UniZg-FS, Zagreb), Boris Kovačević (RBI, Zagreb), Janez Mavri (NIC, Ljubljana), Tomislav Piteša (RBI, Zagreb), Marin Sapunar (RBI, Zagreb), Višnja Stepanić (Head of the Organizing Committee, RBI, Zagreb), Davor Šakić (UniZg-FPB, Zagreb), Tana Tandarić (RBI, Zagreb), Mario Vazdar (UCT, Prague), Robert Vianello (RBI, Zagreb) and Valerije Vrček (UniZg-FPB, Zagreb).
Local organizing team: Dea Demeter, Tea Frey, Matej Kožić, Karla Krstinić, Matija Modrušan, Jelena Pavić, Marina Punčec, Tamara Rinkovec, Katarina Šestić and Marta Vukić.