Piotr Cysewski

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The cocrystallization of salicylamide (2-hydroxybenzamide, SMD) and ethenzamide (2-ethoxybenzamide, EMD) with aromatic carboxylic acids was examined both experimentally and theoretically. The supramolecular synthesis taking advantage of the droplet evaporative crystallization (DEC) technique was combined with powder diffraction and vibrational spectroscopy(More)
The influence of 2'-deoxyguanosine (dG) oxidation at the C-8 position on N-glycosidic bond stability was investigated. A kinetic analysis of dG and 8-oxo-2'-deoxyguanosine (8-oxodG) depurination reactions was carried out in water solutions at pH ranging from 2 to 7.4 and temperature of 100 degrees C. The results indicate that N-glycosidic bond of 8-oxodG is(More)
The molecular dynamics as well as ab initio MP2/6-31G(d = 0.25) single point calculations were performed for native and oxidized B-DNA telomeric fragments. The structural, dynamic, energetic and electrostatic properties along with frontier orbitals distribution were described for the central triad consisting of three guanine molecules in its canonical or(More)
Geometric (HOMA) and magnetic (NICS) indices of aromaticity were estimated for aromatic rings of amino acids and nucleobases. Cartesian coordinates were taken directly either from PDB files deposited in public databases at the finest resolution available (≤ 1.5 Å), or from structures resulting from full gradient geometry optimization in a hybrid QM/MM(More)
The tautomeric properties of Ðve hydroxyl radical-induced thymine derivatives : thymine glycol (1), 5-formyldeoxyuracil (2), 5hydroxymethyluracil (3), N-tatronyluridine (4) and 5-hydroxymethylhydantoine (5) were characterised by ab initio HF (6-311G**), MP2 (6-311G**) and SCI-PCM (6-311G**) quantum chemistry calculations. Amongst all the tautomers of 1 the(More)
The values of excess heat characterizing sets of 493 simple binary eutectic mixtures and 965 cocrystals were estimated under super cooled liquid condition. The application of a confusion matrix as a predictive analytical tool was applied for distinguishing between the two subsets. Among seven considered levels of computations the BP-TZVPD-FINE approach was(More)
The configuration hyperspace of canonical and oxidized 14-mers of B-DNA comprising telomere repeat units d(ApGpGpGpTpT) was sampled over 40 ns via molecular dynamic (MD) simulations. The energetic and structural consequences of TRF1 binding to telomere B-DNA were compared with non-complexed systems. Energetic properties of analyzed pairs, di- and(More)
Structural and energetic properties of benzoic acid crystals at pressure elevated from ambient condition up to 2.21 GPa were characterized. The directly observed variations of cell parameters and consequently cell volume are associated with many other changes including energetic, geometric, and electronic characteristics. First of all the non-monotonous(More)
The gas phase basicities (GPB) of 16 hydroxyl-radical-derived analogues of model pyrimidine nucleosides were analysed at B3LYP/aug-cc-pVDZ and G3MP2B3 levels of theory. All possible tautomeric equilibriums of neutral and protonated forms of pyrimidine analogues were taken into account. The oxidation of pyrimidines usually reduces the GPB values with respect(More)
The intermolecular interaction energies in central guanine triad of telomeric B-DNA were estimated based on ab initio quantum chemistry calculations on the MP2/aDZ level of theory. The source of structural information was molecular dynamics simulation of both canonical (AGGGTT) and oxidized (AG8oxoGGTT) telomere units. Our calculations demonstrate that(More)