Ionic liquids—which are special solvents composed entirely of ions—are difficult albeit
interesting to study for several reasons. Owing to the many possible cation and anion …

The coronavirus main protease (Mpro) represents an attractive drug target for antiviral
therapy of coronavirus (CoV) infections, including severe acute respiratory syndrome …

The theoretical treatment of molecules in electronically excited states is much more
complicated than in the ground state (GS) and remains a challenge. In contrast to the GS …

The theoretical treatment of molecules in their electronic ground state (GS, S0, respectively)
near the equilibrium geometry is nowadays rather straightforward. Efficient and reliable …

Conformational search using force field methods on complex biomolecular systems is a key
factor in understanding molecular and structural properties. The reliability of such …

In this study, we analyzed and summarized various bioactive compounds as a source of
anticancer agents to determine the pharmacological activity of L. glutinosa (a bioactive …