Our colleague Adrian Rošinec recently attended the Sip of Science event with a presentation about The Dark Matter of Molecular Dynamics Data - Turning Chaos Into Knowledge.
His presentation explored the current messiness of molecular dynamics data and the steps being taken to bring order by automatic metadata extraction, biomolecule identification, repository development, and federated search. By making MD datasets FAIR (Findable, Accessible, Interoperable, Reusable), we are not only addressing today’s needs but also preparing the ground for future, as-yet-unknown applications, including AI-driven discovery.
Atomic Charge Calculator III, tool for calculation of partial atomic charges for various molecular systems, including small organic molecules and proteins, was published in the journal Nucleic Acids Research.
An article titled "Analysis of the conformations of cyclohexane, cyclopentane, and benzene in ligands for X-ray structures from the PDB database using the Hill-Reilly approach" was published in the Journal of Cheminformatics.
