International Meeting on Theoretical and Experimental Chemistry: How to Design and Study New Compounds with Potential Application

1 Dec 2026, 11:00 → 3 Dec 2026, 16:15 Europe/Warsaw

WEBINAR (ONLINE CONFERENCE, FREE OF CHARGE, time zone: CET, UTC+1) (Wrocław, Poland)

Aneta Jezierska (dr hab, prof Uniwersytetu), Alina Bieńko (University of Wrocław, Faculty of Chemistry), Edgar Del Carpio (University of Wrocław, Faculty of Chemistry), Jarosław Panek (dr hab, prof Uniwersytetu), Monika Kijewska (University of Wrocław, Faculty of Chemistry), Piotr Ordon (Wrocław University of Environmental and Life Sciences), Tomasz Olszewski (Wrocław University of Science and Technology)

IMTEC2026_Template_of_abstract.docx

ABSTRACTS

• Abstract-Agnieszka_Szymanska-Kwiecien.pdf
• Abstract-Andrzej_Ozarowski.pdf
• Abstract-Christophe_Morell.pdf
• Abstract-David_Hoksza.pdf
• Abstract-Denis_Jacquemin.pdf
• Abstract-Diogo_Moreira.pdf
• Abstract-Dusan_Dimic.pdf
• Abstract-Eniko_Covaci.pdf
• Abstract-Frank_De_Proft.pdf
• Abstract-Karel_Berka.pdf
• Abstract-Marcin_Andrzejak.pdf
• Abstract-Marcin_Hoffmann.pdf
• Abstract-Parisa_Aletayeb.pdf
• Abstract-Pavel_Kopel.pdf
• Abstract-Prof. Medina_Franco.pdf
• Abstract-Przemyslaw_Dopieralski.pdf
• Abstract-Radovan_Sebesta.pdf

Tuesday 1 December

11:00 → 11:15 Opening of the Meeting

11:15 → 13:00 Session 1. Chair: Jarosław Panek

11:15 Artificial Intelligence in Chemistry: Designing Molecules with Desired Properties

Speaker: Prof. Marcin Hoffmann (Adam Mickiewicz University in Poznań)

12:00 How small molecules interact with lipid membranes, as collected in MolMeDB database

Speaker: Prof. Karel Berka (Palacky University Olomouc, Department of Physical Chemistry)

12:30 Chemical reactivity from linear response eigenfunctions and eigenvalues

Speaker: Prof. Christophe Morell (Université de Lyon, Institut des Sciences Analytiques)

13:00 → 14:00 Lunch Break

14:00 → 15:30 Session 2. Chair: Monika Kijewska

14:00 From Molecular Dynamics to Machine Learning: A Local-to-Global Strategy for Predicting Protein–RNA Binding Affinity

Speaker: Dr Parisa Aletayeb (Università degli Studi di Milano, Dipartimento di Scienze Farmaceutiche)

14:30 Design and synthesis of (2-)piperidinyl methanol-derived quinolines and their structural determinants for antiparasitic activity

Speaker: Dr Diogo Rodrigo Moreira (Instituto Gonçalo Moniz, Fiocruz Bahia, Brasil)

15:00 Charting Natural Product Chemical Space: Cheminformatics and Artificial Intelligence for Drug Discovery

Speaker: Prof. José L. Medina-Franco (Universidad Nacional Autónoma de México)

15:30 → 15:45 Coffee Break

15:45 → 17:00 Teaching Lecture: Including bulk solvation contributions during excited-state calculations - Prof. Denis Jacquemin (Nantes Université, Département Chimie)

Teaching lecture of Professor Denis Jacquemin (Nantes Université, Département Chimie)

Wednesday 2 December

11:00 → 13:00 Session 3. Chair: Aneta Jezierska

11:00 Reactivity Indices from Conceptual Density Functional Theory: Analytical and Data-Based Evaluation and Extension to Excited States

Speaker: Prof. Frank De Proft (Vrije Universiteit Brussel)

11:30 Scientific Research in the Digital Era – Quo Vadis?

Speaker: Mrs Agnieszka Szymańska-Kwiecień (Vice-Director of the Wrocław Centre for Networking and Supercomputing)

12:00 Building the QUEST database: the computational and chemical challenges of obtaining reference excited-state data

Speaker: Prof. Denis Jacquemin (Nantes Université, Département Chimie)

12:30 Modelling the Lowest Triplet States of Cu(I) Photosensitizers

Speaker: Prof. Marcin Andrzejak (Jagiellonian University in Kraków)

13:00 → 14:00 Lunch Break

14:00 → 16:00 Session 4. Chair: Alina Bieńko

14:00 High-Field EPR Observation of Weak Exchange Interactions in Transition Metal Complexes

Speaker: Prof. Andrzej Ożarowski (The National High Magnetic Field Laboratory, Tallahassee, FL, USA)

14:30 Young Researchers Session 1

16:00 → 16:15 Coffee Break

16:15 → 17:30 Session 5. Chair: Piotr Ordon

16:15 Young Researchers Session 2

17:30 → 17:45 Coffee Break

17:45 → 20:00 Workshop 1: Rethinking Drug Design: From Classical to New Approaches - workshop by Prof. Edgar Del Carpio (Central University of Venezuela; University of Wrocław)

Thursday 3 December

09:00 → 10:45 Workshop 2: What Makes a Molecule a Drug? From Molecular Properties to Computational Drug Design - MSc. Chaitali Barman (University of Wrocław)

10:45 → 11:00 Coffee Break

11:00 → 13:00 Session 6. Chair: Tomasz Olszewski

11:00 Small Forces Matter

Speaker: Dr Przemysław Dopieralski (University of Wrocław, Faculty of Chemistry)

11:30 From residues to pockets: binding site prediction with protein language models

Speaker: Prof. David Hoksza (Charles University, Prague)

12:00 Palladium-catalyzed cross-coupling and carbonylation reactions under mechanochemical conditions

Speaker: Prof. Radovan Šebesta (Comenius University Bratislava)

12:30 From Complexes to Nanoparticles and Back

Speaker: Prof. Pavel Kopel (Palacky University Olomouc)

13:00 → 14:00 Lunch Break

14:00 → 16:00 Session 7. Chair: Edgar Del Carpio

14:00 From Crystal Structure to Biomolecular Function: Experimental and Theoretical Insights into Pyridoxal-Based Metal Complexes

Speaker: Prof. Dušan Dimić (University of Belgrade, Faculty of Physical Chemistry)

14:30 Is the new material clean? Analytical strategies from sample to signal for trace elements determination by atomic spectrometry

Speaker: Dr Enikő Covaci (Babes-Bolyai University, Cluj-Napoca)

15:00 Young Researchers Session 3

16:00 → 16:15 Closing Remarks