Structural and Intermolecular Interactions Group

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Team leader: dr hab. Maura Malińska

Team leader’s e-mail address: m.malinska@uw.edu.pl

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Brief description of the research topic:

The research group of Dr Maura Malinska focuses on the structural and energetic aspects of molecular recognition processes in chemical and biological systems. We integrate experimental techniques—primarily X-ray crystallography—with computational chemistry and molecular modeling to understand how non-covalent interactions govern molecular structure, stability, and function.

Our studies span both small organic molecules and biologically relevant systems. We investigate host–guest complexes such as cucurbiturils (e.g., CB7) with drug-like compounds, using a combination of crystallographic, thermodynamic, and quantum chemical approaches. In collaboration with theoretical chemists, we explore the energetics of binding processes and molecular similarity, contributing to the design of functional molecular systems with potential pharmaceutical relevance.

We are also engaged in quantum crystallography and energy framework analysis to better characterize intermolecular interactions in the solid state. In biological systems, we examine protein–ligand interactions, including those of vitamin D analogs, protein kinase inhibitors, and nonsteroidal anti-inflammatory drugs (NSAIDs) with enzymes such as COX, aiming to better understand their binding mechanisms.

Our work contributes to the broader understanding of molecular recognition, crystal engineering, and drug design.