SI2G | Structural & Intermolecular Interactions Group – SI2G investigates how molecular structure, hydration, ions, and weak interactions organize matter, control recognition, and shape function in water and molecular assemblies.

About

Structure, hydration, and molecular recognition

We study how molecules recognize, bind, and organize in water and in the solid state. Our research connects crystallography, thermodynamics, and atomistic simulations to understand how weak interactions, hydration, and ions shape molecular structure and function.

Rather than describing molecular recognition as a single binding geometry, we treat it as a population-weighted process. Binding free energy emerges from an ensemble of competing hydrated, dry, ion-stabilized, and protonation-linked states. By connecting apparent ΔG values with structural and atomistic models, we ask how shifts in these populations control affinity, selectivity, and the thermodynamic signatures observed in solution

Explore research

Our group

Team Members

Maura Malińska Principal Investigator

⬤ ORCID

David A. Rincón Postdoc

⬤ ORCID

Gurusamy Sivakumar Postdoc

⬤ ORCID

Ewelina Zaorska Research Staff

⬤ ORCID

Natasza Jakubik Student

⬤ ORCID

Grants & Funding

SONATA BIS 11

National Science Centre, Poland

2022–2027 | Principal Investigator: Maura Malińska

A research programme focused on the structural and thermodynamic classification of molecular fragments in ligand design. The project supports the development of an integrated experimental and computational workflow and the leadership of a five-person research team.

SONATA 11

National Science Centre, Poland

2017–2020 | Principal Investigator: Maura Malińska

A project devoted to molecular recognition in host–guest systems, integrating thermodynamic and structural parameters to understand how molecular guests bind and organize within supramolecular hosts.

MOBILNOŚĆ PLUS

Ministry of Science and Higher Education, Poland

2014–2016 | Principal Investigator: Maura Malińska

Postdoctoral research at Argonne National Laboratory, USA, focused on macromolecular crystallography, pseudoatom refinement, and advanced structural analysis.

PRELUDIUM 1

National Science Centre, Poland

2011–2013 | Principal Investigator: Maura Malińska

A project on experimental charge-density studies of selected pharmaceutical substances, with emphasis on intermolecular interactions and structure–property relationships.

Publications

Salt-dependent switching of crystal packing in cucurbituril–antidepressant crystals

Ion identity controls the packing of cucurbituril–antidepressant crystals, showing how salts can redirect supramolecular organization in the solid state.

CrystEngComm, 2026

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Water-Soluble Pd8L4 Barrel for Binding of Versatile Hydrophobic Dyes and Visible-Light Promoted Catalysis in Aqueous Medium

A water-soluble Pd₈L₄ barrel captures hydrophobic dyes and supports photocatalytic function in aqueous medium.

Angewandte Chemie, 2026

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Halogenated N-phenylpiperazine and 2-(piperazin-1-yl)pyrimidine as novel cucurbit[7]uril guests: experimental and computational insights into supramolecular binding

Molecular recognition in CB7 is shaped by small structural changes in the guest, which translate into measurable differences in binding thermodynamics and interaction patterns.

RSC Advances, 2025

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Protein Recognition and Assembly by a Phosphocavitand

A designed phosphocavitand recognizes protein surfaces and directs supramolecular assembly at the interface between host–guest chemistry and biomolecular recognition.

JACS, 2025

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Understanding the selectivity of nonsteroidal anti-inflammatory drugs for cyclooxygenases using quantum crystallography and electrostatic interaction energy

Quantum crystallography reveals how electrostatic interaction energies help rationalize molecular recognition and selectivity in biologically relevant drug–target systems.

IUCrJ, 2025

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