ICTEC 2026:
-
Design and synthesis of functional materials and biologically active compounds
-
Investigation of physico-chemical properties (optical, magnetic etc.)
-
Computational approaches to functional materials
-
Integration of AI-driven tools into the design process
We invite researchers of all stages of career to contribute to the Conference - see the General Information section for more info on the Contributed Talks and Short Talks!
The ICTEC 2026, International Conference on Theoretical and Experimental Chemistry: how to design, obtain and investigate functional materials, aims at bringing together chemists from experimental and theoretical fields, so that the current state of the functional material design is revealed. The graphics above is the statement of our mission: we recognize how the experiment provides ample data which can be rationalized, used in molecular design and directed towards predictive models. Then, new structures can be obtained to verify and improve the framework of molecular design.
Theoretical and Experimental Chemistry in the Design of Biologically Active Compounds
The development of biologically active compounds is currently one of the most interdisciplinary areas of modern chemistry, combining theoretical approaches with advanced experimental studies. Contemporary drug discovery and optimization increasingly rely on computational methods, which enable a deeper understanding of the relationship between molecular structure and biological activity, significantly accelerating the identification of promising therapeutic candidates.
Theoretical chemistry plays a crucial role at the earliest stages of research. Molecular modeling, quantum chemical calculations, molecular dynamics simulations, and machine-learning-based approaches allow researchers to predict physicochemical properties, conformational preferences, stability, and potential biological activity of newly designed compounds before they are synthesized. Such methods help identify structural features responsible for activity and selectivity, thereby reducing the number of compounds that need to be prepared and tested experimentally.
Particularly important are computational techniques used to investigate interactions between biologically active molecules and their molecular targets. Molecular docking enables the prediction of binding modes and affinities of ligands toward receptors, enzymes, or other biomacromolecules. These studies provide valuable information about key intermolecular interactions and facilitate the rational optimization of molecular fragments to improve potency, selectivity, and pharmacological profiles. In combination with molecular dynamics simulations, docking studies can provide detailed insights into the dynamic nature of ligand–target interactions and help explain experimentally observed biological effects.
Despite the remarkable progress in computational chemistry, theoretical predictions must ultimately be verified through experimental studies. Synthetic chemistry remains indispensable for the preparation of designed molecules, while modern analytical techniques ensure their structural characterization and purity assessment. Subsequently, compounds are evaluated using a broad spectrum of biological assays, ranging from in vitro studies that assess activity, toxicity, and mechanism of action, to in vivo experiments that verify efficacy and pharmacokinetic properties in complex biological systems.
The synergy between theoretical and experimental chemistry has become a cornerstone of contemporary research on biologically active compounds. By integrating computational predictions with experimental validation, researchers can gain a comprehensive understanding of structure–activity relationships, accelerate the discovery of new therapeutic agents, and develop more effective and selective molecules for applications in medicine, biotechnology, and related fields. This conference aims to highlight recent advances in both areas and to foster collaboration between computational and experimental scientists working toward the common goal of understanding and designing biologically relevant molecular systems.
Computational approaches to functional materials: Atomistic modelling
Computational approaches to the design and study of properties of materials include atomistic modelling, a term broader in scope than "quantum-chemical calculations". Large systems often require the time-resolved description provided by molecular dynamics, frequently with classical force fields. On the other end of the scale, accurate rendering of such phenomena as weak intermolecular interactions (important for self-assembly, comprising hydrogen bonds, halogen bonds and their analogues, dispersion forces etc.), magnetic properties (magnetization, coupling constants) requires strict quantum-chemical approach, often beyond the DFT level. The Conference will be a place for discussion of all the aspects of atomistic modelling, from single-molecule approach to molecular dynamics of biological membranes.
DFT and chemical reactivity
The conference presents the latest theoretical achievements in Density Functional Theory and in the field of chemical reactivity. Researchers who contribute into the field of conceptual Density Functional Theory are welcome as well as scientists who perform theoretical description of the mechanisms of the chemical reactions.
Bioinformatics and AI-driven tools
Bioinformatics tools, including the AI-driven protocols, have become important in recent years due to the rapid increase in the quality of AI models. It is nowadays possible to leverage structural bioinformatics, molecular docking, and virtual screening to drive the discovery of novel therapeutic candidates through computational drug design and molecular modeling. This fact is related not only to the biochemical applications. Integrating artificial intelligence and machine learning allows us to predict the magnetic properties of transition-metal complexes. Ultimately, by combining experimental analysis with advanced theoretical interpretation, it should be possible to enhance the rational design and investigation of functional molecular systems. These topics will be represented during the Conference.
Solvothermal synthesis of coordination polymers
The advanced solvothermal synthesis of coordination polymers is fascinating due to the resulting structural diversity of the formed species and vast opportunities to design new functional magnetic materials. Physicochemical properties of these coordination polymers result from a combination of synthesis conditions and properties of simple, well-known precursors. This generates the possibility to model the electrical, magnetic, and optical properties of coordination polymers. Solvothermal synthesis, including the protocols with elevated pressure, will be represented among the discussed topics.
