Category Archives: Preludium

MATTS-PDB The development of new Multipolar Atom Types from Theory and Statistical clustering (MATTS) data bank based on the names of atoms in the Protein Data Bank

Paulina Rybicka, Preludium 22, 1.07.2024 – 30.06.2026 Polish National Science Center Summary of the project: The three-dimensional structure of macromolecules, proteins, and their complexes can be determined from the charge density distribution obtained from the X-ray diffraction experiment. Acquiring high-resolution X-ray diffraction data for macromolecules is challenging, but necessary to reconstruct the electron density of… Read More »

Extending the aspherical pseudoatom databank versatility with special attention on accurate description of electrostatics

Sławomir Bojarowski, Preludium, 22.06.2016 – 21.06.2018 PRELUDIUM 10-UMO/2015/19/N/ST4/00010 Polish National Science Center Interactions within biomolecular systems depend mostly on electrostatics. Therefore good description of this particular component is a key factor in any bio-simulations. Nowadays most of in vitro experiments are preceded by thoughtful research in silica. The accuracy of those computations is limited since… Read More »