Category Archives: description

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 »

More accurate models of the electrostatic potential of biological macromolecules and organic crystals necessary for proper interpretation of data from cryo-electron microscopy and from electron diffraction – feasibility study

Paulina Dominiak, Opus 14, 3.08.2018 – 2.08.2021, Polish National Science Center Research Project Objectives Although cryo-electron microscopy and electron diffraction methods have made enormous progress in the last years and an increasing number of atomic and near atomic resolution structures are becoming available, interpretation of collected data is continued to relay on a very approximate… Read More »

Charakterystyka międzycząsteczkowych oddziaływań analogów komplementarnych par zasad azotowych nukleotydów na podstawie analizy rozkładu gęstości elektronowych kryształów

Urszula Budniak, Diamond Grant, 31.05.2012 – 30.11.2015, Polish Ministry of Science and Higher Education Budowa cząsteczek, a co za tym idzie ich właściwości są silnie związane z pełnionymi przez nie funkcjami. Użytecznym narzędziem do zdobywania informacji na temat struktury związku jest dyfrakcja promieniowania rentgenowskiego. Celem zaproponowanego projektu jest scharakteryzowanie natury słabych oddziaływań w układach zmodyfikowanych zasad… Read More »

Determination of the influence of 5′ end of RNA modifications and nucleotide or amino acid sequence on the electrostatic interaction energy of IFIT proteins with RNA

Urszula Budniak, Preludium, 17.02.2017 – 16.02.2020, Polish National Science Center Determination of structure and interaction energy is essential in the area of drug design, understanding mechanisms of biological processes and specifying structure-function relations in proteins. An inhibitor is a compound (ligand), which after binding with protein, reduces its activity, hence it can be a potential… Read More »