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 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
10:45 – 11:00 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
11:00 – 11:15 Lucija Vrban Đerek and Robert Vianello (Ruđer Bošković Institute, Zagreb), contributed lecture
Predictive Atomistic Modeling of Antitumor Drug Encapsulation within Supramolecular Hosts
2nd session (moderator: )
Coffee break 11:15 – 12:00
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 Daniela Kalafatović (University of Rijeka, Rijeka), invited lecture
Generative AI in Peptide Discovery
16:00 – 16:30 Igor Rončević (University of Manchester, Manchester), invited lecture
A Molecule with Half-Möbius Topology
16:30 – 16:45 Beren Dempsey, Ashok Keerthi and Igor Rončević (University of Manchester, Manchester), contributed lecture
Tuning Spin Polarisation in Symmetric Graphene Nanoribbons
16:45 – 17:00 Slađana Đorđević and Slavko Radenković (University of Kragujevac, Kragujevac), contributed lecture
σ-Aromaticity in Dicationic Halogenated Cycloalkanes
17:00 – 17:15 Bernhard Kretz and Ivor Lončarić (Ruđer Bošković Institute, Zagreb), contributed lecture
Machine-learning Based Non-Adiabatic Molecular Dynamics for Nano-porous Graphene
17:15 – 17:30 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
17:30 – 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 - Mateo Topalović
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 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