RNA-based therapy covers a wide range of applications, from cancer therapy, treatment of inherited diseases up to vaccination. The encapsulation of RNAs into ionizable lipids (ILs) containing lipid nanoparticles (LNPs) enabled their safe targeted delivery, but for design of more efficient RNA-LNPs, molecular understanding of LNP-structure and IL-RNA interactions is needed.
Here we simulated...
Computational treatment of ligand:protein interactions represents an old, but yet unsolved challenge in theoretical chemistry. The hybrid quantum mechanical and molecular mechanical (QM/MM) approach, combined with X-ray crystallography, molecular docking and conformational sampling, seems to be the most promising approach for the computational ligand (drug) design. The accuracy of the QM/MM...
Molecular crystals are known for the delicate interplay of non-covalent interactions governing the molecular packing and cohesion. This work exploits first-principles methods to predict, quantify and interpret structural and thermodynamic phenomena related to crystalline biogenic carboxylic acids. Going beyond the established methods for treatment of molecular crystals focusing on sublimation...
