NCBR Seminar
Mgr. Viktoriia Doshchenko and Mgr.Adrián Rošinec - presentations of PhD students
Mgr. Viktoriia Doshchenko: Development of workflows for the validation of protein structures
Abstarct: Accurate validation of molecular structures is essential for ensuring the quality and reliability of data in structural biology. While existing validation tools provide critical insights into ligand properties such as bond lengths and torsion angles, ring conformations remain insufficiently explored. Rings play a vital role in molecular interactions, and the lack of systematic validation introduces potential errors in structural analysis.
The presentation addresses this gap by introducing an automated workflow for identifying and classifying ring conformations in the PDB. The workflow is paired with a user-friendly visualization tool, enabling scalable and reproducible analysis. This approach provides valuable insights into ring geometries and their implications in structural biology.
Mgr. Adrián Rošinec: Molecular dynamics data, annotations, and searching structures
Abstract: Wouldn't it be useful to quickly retrieve information about the dynamical properties, conformations, and chemical characteristics of a protein, or determine whether a structure has been part of existing MD simulations? The aim of my PhD project is to design a database for MD simulations, ensuring proper annotation and integration with existing resources such as PDB. This includes developing tools, based on AlphaFind, to enable highly efficient searches within these large MD data.