Program

September 7, 2025 (Sunday)

• 14:00- 18:00 Registration: Wyb. Wyspiańskiego 40, Building H-14a

September 8, 2025 (Monday)

• 9:00- 9:15 Opening ceremony

Session I: Applications of machine learning (Chair: K. Szalewicz)

• 9:15- 9:55 B. Grzybowski (Ulsan National Institute of Science and Technology, South Korea) Algorithms for synthesis planning, reaction discovery and chemical industry
• 9:55-10:25 P. Dral (Xiamen Univ., China; Nicolaus Copernicus Univ. in Toruń, Poland) AI for learning across chemical space and quantum chemical methods
• 10:25-11.05 Coffee break

Session II: Modeling reactions & catalysts (Chair: B. Lesyng)

• 11:05-11:30 U. Ryde (Lund Univ., Sweden) Computational studies of nitrogenase
• 11.30-11:55 V. Moliner (Univ. Jaume I, Spain) Towards the computational-assisted (re)-design of new enzymes for the recycling of synthetic polymers
• 11:55-12:20 A. Michalak (Jagiellonian Univ., Poland) Theoretical study on mechanisms of degradation of polymeric materials for fuel-cell applications
• 12:20-12:40 P. Paneth (Łódź Univ. of Technology, Poland) Mechanism of dehalogenation by F430
• 12:40-13:00 Z. Wojdyła (J. Heyrovský Institute of Physical Chemistry, Czech Republic) The variability of redox versus acid-base properties of tyrosine in an enzyme environment
• 13:00-15.00 Lunch break

Session III: Graduate student presentations (Chair: J. Korchowiec)

• 15:00-15.10 A. M. Tedy (Indian Institute of Technology Tirupati, India) Role of naphthalene-to-azulene reconstruction in enhancing triplet photosensitization in chalcogenated biazulenediimides and reconstructed perylenediimides
• 15.10-15.20 K. Szupryczyński (Collegium Medicum, Nicolaus Copernicus Univ. in Toruń, Poland) Nedaplatin binding preferences: Vitamins from B group vs. nucleobases
• 15.20-15.30 K. Baran (Gdańsk Univ. of Technology, Poland) Few-shot machine learning modeling of sorption in ionic liquids
• 15.30-15.40 Y. Didovets (Jagiellonian Univ., Poland) The study of the interaction network between polymer chains in shape memory polyurethane copolymers
• 15.40-15.50 J. Salekhe (Wrocław Univ. of Science and Technology, Poland) TD-DFT Study of Photophysical Behavior and Charge Separation in Pincer Complexes for CO₂ Reduction
• 15.50-16.00 D. Nowak (Adam Mickiewicz Univ.~in Poznań, Poland) Machine learning in drug discovery: Transforming medicinal chemistry through predictive modeling and innovative applications

Session IV: Poster session

• 17:00- 20:00 Poster presentation & coffee break

September 9, 2025 (Tuesday)

Session V: Modeling Molecular Materials (Chair: A. Michalak)

• 9:00- 9:25 M. Tuckerman (New York Univ., USA) Crystal Math: Rapid and accurate prediction of molecular crystal structures and properties using topological and simple physical descriptors, informatics, and machine learning models
• 9:25- 9:50 H. Ågren (Wrocław Univ. of Science and Technology, Poland; Uppsala Univ., Sweden) Nanoparticle plasmonics in the 1-10 nm ultrafine regime
• 9:50-10:15 T. Dornheim (Helmholtz-Zentrum Dresden-Rossendorf, Germany) Ab initio path integral Monte Carlo simulation of warm dense matter
• 10:15-10:40 J. Rak (Univ. of Gdańsk, Poland) Radiosensitizing nucleosides. Experimental and theoretical studies
• 10.40-11.00 L. Chomicz-Mańka (Univ. of Gdańsk, Poland) Oxygen mimetic or radioprotector suppressor: what is the role of metronidazole in radiosensitization
• 11:00-11.30 Coffee break

Session VI: Modeling Biomolecules & Drug Design (Chair: J. Rak)

• 11:30-11:55 J. Grembecka (Univ. of Michigan, USA) Structure-based design of new therapeutics for leukemia: from bench to bedside and back
• 11:55-12:20 T. Cierpicki (Univ. of Michigan, USA) Challenges in development of small molecule inhibitors for difficult targets
• 12:20-12:45 J. Burda (Charles Univ., Czech Republic) Interactions of gold(I)-NHC complexes with models of Thioredoxin reductase; DFT & QM/MM studies
• 12:45:13:05 N.Gresh (LCT UMR7616 CNRS Sorbonne Univ., France) Sequence-selective targeting of the major groove of B DNA by oligopeptide conjugates of anthraquinone and cationic porphyrins
• 13:05-15:00 Lunch break

Session VII: Applications of machine learning (Chair: B. Grzybowski)

• 15:00-15.25 K. Szalewicz (Univ. of Delaware, USA) New life for "classical" force fields in the age of machine learning
• 15.25-15.50 O. Isayev (Carnegie Mellon Univ., USA) AIMNet2: Foundation neural network potential for molecules and chemical reactions
• 15.50-16:10 M. Hoffmann (Adam Mickiewicz Univ. in Poznan, Poland) Artificial intelligence in chemistry: How to propose molecules with desired properties?
• 16.10-16.30 B. Lesyng (Univ. of Warsaw, Poland) Is the Development of Molecular Modeling Methods Subject to Evolutionary Laws?
• 16.30-16.50 R. Szabla (Wrocław Univ. of Science and Technology, Poland) Shedding UV light on DNA and RNA charge transfer
• 16:50-17.20 Coffee break

Session VIII: Applications of AI & ML

• 17:30- 19:00 Panel discussion featuring the following Panelists: 
  • P. Dral (Xiamen Univ., China, Nicolaus Copernicus Univ. in Toruń, Poland)
  • B. Grzybowski (Ulsan National Institute of Science and Technology, South Korea)
  • O. Isayev (Carnegie Mellon Univ., USA)
  • T. Kajdanowicz (Wrocław Univ. of Science and Technology, Poland)
  • K. Langner (Google Deep Mind, USA)
  • T. Martinez (Stanford Univ., USA)
  • K. Szalewicz (Univ. of Delaware, USA)

September 10, 2025 (Wednesday)

Session IX: Advances in computational methods (Chair: A. Eilmes)

• 9.00- 9.25 T. Martinez (Stanford Univ., USA) Discovering Chemistry and Photochemistry from First Principles
• 9.25- 9.50 P. Piecuch (Michigan State Univ., USA) H₃⁺ formation from methyl halogens and pseudohalogens: Experiment, theory, and governing factors
• 9.50-10.15 P. Imhof (Friedrich Alexander Univ.~Erlangen-Nurnberg, Germany) Dissecting the effect of intra- and intermolecular interactions on conformational dynamics
• 10.15-10.40 T. Wesołowski (Univ. of Geneva, Switzerland) Extending the domain of applicability of Frozen-Density Embedding Theory based methods to chromophore-to-solvent charge transfer excitations
• 10.40-11.00 A. J. Kałka (Jagiellonian Univ., Poland) Electrostatic embedding QM/MM approach for exploration of enzyme activity - trust, but verify
• 11:00-11.30 Coffee break

Session X: Modeling Molecular Materials (Chair: T. Wesołowski)

• 11.30-11.55 A. Eilmes (Jagiellonian Univ., Poland) Interactions in solutions studied via vibrational spectra from molecular dynamics simulations
• 11.55-12:20 J. Korchowiec (Jagiellonian Univ., Poland) Indirect Constructions for Improving the Accuracy of Fragmentation Methods
• 12.20-12.40 H. Dominguez (Universidad Nacional Autónoma de México, Mexico) Use of synthetic and biosurfactant molecules as contaminant removal agents in solid and aqueous media
• 12.40-13.00 Y. Bushuev (Univ. of Silesia in Katowice, Poland) Modeling of micro/nanorockets propulsion based on fast water expulsion from hydrophobic nanoporous materials
• 13.00-15.00 Lunch break
• 15:00-18.00 Excursion
• 19.00-21.00 Conference banquet

September 11, 2025 (Thursday)

Session XI: Modeling Molecular Materials (Chair: P. Piecuch)

• 09:00–09:20 P. Cysewski (Collegium Medicum, Nicolaus Copernicus Univ. in Toruń, Poland) Computational Approaches for Designing Effective and Pharmaceutically Acceptable Solvents for Active Pharmaceutical Ingredients
• 09:20–09:40 P. Dopieralski (Univ. of Wrocław, Poland) Mechanochemical disulfide reduction – computational study
• 09:40–10:00 A. Spyszkiewicz (Wrocław Univ. of Science and Technology, Poland) Kinetic modeling of prebiotic networks activated by methyl isonitrile
• 10:00–10:20 F. Šebesta (J. Heyrovský Institute of Physical Chemistry, Czech Republic) Hole hopping via artificial Trp pathways in azurin mutants
• 10:20–10:40 A. Jezuita (Jan Długosz Univ. of Częstochowa, Poland) Substituent effects on the electron transfer mechanism in dye–ZnO photovoltaic systems: a quantum chemical analysis
• 10:40–11:15 Coffee break

Session XII: Modeling Molecular Materials (Chair: J. Burda)

• 11:15–11:35 A. Stachowicz-Kuśnierz (Jagiellonian Univ., Poland) Interactions of ultra-fine polystyrene nanoparticles with lung surfactant monolayers and bilayers
• 11:35–11:55 M. Makowska-Janusik (Jan Długosz Univ. of Częstochowa, Poland) The adsorption of Ru-based dyes on the surface of the TiO₂ anode to enhance the photovoltaic efficiency of DSSC devices — computational approach
• 11:55–12:15 K. Hęclik (Rzeszów Univ. of Technology, Poland) Study of intermolecular interactions of polymer compositions based on P3HB
• 12:15–12:35 P. Ordon (Wrocław Univ. of Life and Environmental Sciences, Poland) Chemical reactivity derived from molecular forces
• 12:35–12:50 Conference closing

Note: Invited speakers are indicated in bold.