Our research is focused on analysing the 3D structure of proteins, protein fragments, and whole protein families.

Biomacromolecular structural data from over seven decades of intensive research are a precious and scientifically vital resource. Currently, close to 200,000 experimentally determined three-dimensional structures of biological macromolecules are available from the open-access Protein Data Bank (PDB). The PDB archive continues to grow both in terms of the number of new entries and in complexity and size of deposited structures. These structural data enabled the establishment of rich datasets describing individual protein families. The data provide us with a robust basis for examining individual proteins and protein families, discovering their essential parts, and understanding their structure-function relationships.

Our research concentrates on visualisation, validation, annotation, fragment detection, and characterisation of proteins and protein families. We also develop software tools for performing these types of analyses.

The main areas of our research are:

• Visualisation of protein 1D, 2D, and 3D structure

• Detection of protein channels and fragments

• Validation of protein and ligand structure

• Calculation of partial atomic charges

• Annotation of protein structure

• Analysis of protein families