- The idea that proton tunneling and consequently the enzyme activity is enhanced by the compression of the donor–acceptor distance that is a consequence of an increased pressure, was put under scrutiny. A careful analysis of the current works reveals serious inconsistencies in the evidence presented to support these hypotheses. Apparently, tunneling decreases upon compression, and external pressure does not lead to the applicable compression of the free energy surface. It was concluded that pressure experiments do not provide actual evidence for vibrationally enhanced catalysis.
COBISS.SI-ID: 4420378
- Starting from the available structural information on cyclothialidine GR122222X, an in silico virtual screening campaign was designed to identify novel DNA gyrase B inhibitors, targeting the ATP binding site. A novel class of thiazole inhibitors with low micromolar antigyrase activity was discovered.
COBISS.SI-ID: 2731377
- Experimental and computational DFT studies of the Diels– Alder reaction mechanism for the series of 2H-pyran-2- ones point toward a polar and asynchronous two-step mechanism that is in line with the characteristics of a polar Diels–Alder reaction mechanism. Unexpected formation of minor products during the reaction can be rationalized by considering the easily passable torsion barrier around the newly formed C–C bond that enables two different cyclization modes. The results are consistent with the experimental data and kinetic analyses.
COBISS.SI-ID: 34399749
- The proton dynamics of a short hydrogen bond of the crystalline sodium hydrogen bissulfate, a hydrogen-bonded ferroelectric system was studied. The vibrational Schrödinger equation for each of the snapshot potentials was solved. We demonstrate that for the present system the free energy profile is of the single-well type and features a broad and shallow minimum near the center of the hydrogen bond. A good fit with the experimental neutron diffraction data fitted was obtained.
COBISS.SI-ID: 4420122
- The kinetic studies of histamine uptake into neonatal rat cultured type 1 astrocytes with quantum chemical calculations of histamine pKa values in conjunction with Langevin dipoles solvation model as the first step toward microscopic simulation of transport were performed. Our results indicate that astrocytes transport histamine by at least two carrier mediated processes, a concentration gradient dependent passive and a sodium-dependent and ATP-driven active transport. We also demonstrated that histamine protonation states depend on the polarity of the environment.
COBISS.SI-ID: 4319258