Faculty of Chemistry University of Warsaw
‘We are stronger together than we are alone.’ New publication as a result of long-term and fruitful cooperation between Wozniak’s and Grela’s groups.
Wioletta Kośnik, Dawid Lichosyt, Marcin Śnieżek, Angelika Janaszkiewicz, Krzysztof Woźniak, Maura Malińska, Bartosz Trzaskowski, Anna Kajetanowicz, Karol Grela
SONATA BIS 11 grant awarded to dr Maura Malińska by National Science Centre, Poland.
Project title: True Bioisosteres – Structural and Thermodynamic Classification of Molecular Fragments for Ligand Design
Vitamins D are a group of fat-soluble secosteroids which play a regulatory role in the functioning of most cells. Rational design of new vitamin D analogs of increased therapeutic potency and lowered calcemic side effects requires high-resolution initial structures and a deep understanding of interactions with the vitamin D receptor. In this paper, using quantum crystallography methods, we present the first determination of the experimental quantitative charge density of an advanced intermediate of vitamin D analogues as well as a reconstruction of the theoretical electron density of final vitamin D analogues. Application of these methods allows for topological and electrostatic interaction energy analysis which is important for understanding biological effects.
We are excited to announce that Maura Malińska was awarded SONATA BIS grant entitled “True Bioisosteres – Structural and Thermodynamic Classification of Molecular Fragments for Ligand Design” by Polish National Science Centre. “
One position for adjunct (post doc) who will develop new models and software in a project at borderline of crystallography and computational chemistry entitled
“Advancing quantum crystallography for better insight into structure and properties of crystals”
financed by National Science Centre (NCN) is open for application.
Project leader: Prof. dr hab. Krzysztof Woźniak
For details see: