Pavel Hobza

TL;DR: The experience gained in its application for activity ranking of ligands binding to tens of protein targets resulted in setting up a faster SQM/COSMO scoring approach, which outperforms standard scoring methods in native pose identification for two dozen protein targets with ten thousand poses.

TL;DR: In this article, the problem of triazole-fungicide complexation with dications is demonstrated on the case of zinc and cadmium ions (M) using electrospray ionization mass spectrometry and quantum mechanical DFT-based computations.

TL;DR: In this paper, a density functional BLYP-D3 and ab initio CCSD(T) methods were used to study carbon disulfide complexes with diazine (pyridazine, pyrimidine or pyrazine).

TL;DR: The results of thermodynamics calculations, molecular dynamics simulations and NMR and FT-IR spectroscopies explain the specific interactions between C 60 and piperidine, bringing a new insight into their controllable organic functionalization.

TL;DR: The structural basis for the interaction of roscovitine and analogues containing 13 different bioisosteric central heterocycles with the enzyme cyclin-dependent kinase 2 (CDK2) is elucidated and the contributions of the scaffolds and the individual substituents, quantified and evaluated in relation to conformations of optimized protein-inhibitor complexes, are found not to be simply additive.