Theoretical Study of the Effect of Phospholipid Bilayer in the Electronic Properties of Molecules with Biophysical Interest.

Solvent effects are of essential importance in many different aspects of\ud physics, chemistry, biology and material sciences. The developments of\ud quantum chemistry methods originally devised for studying isolated\ud molecules have been extended to study the properties of atoms and\ud molecules interacting with the environment. This led to the continuum\ud methods that treat the solvent by means of average macroscopic\ud constants, such as the dielectric constants. Very successful in different\ud applications these continuum methods lack the consideration of the\ud microscopic details and the necessary statistic representation of the\ud thermodynamic molecular system. The natural extension has been to\ud incorporate some molecular mechanics methods to generate solutesolvent\ud structures and couple this with the quantum mechanical\ud methods to obtain the solvent effects in the solute properties.FAPESPCNPqCAPESINCT-FC

Isotropic and anisotropic NMR chemical shifts in liquid water: a sequential QM/MM study

We present a sequential QM/MM study of the gas-liquid chemical shifts of water. Extensive quantum chemical calculations using density functional theory have been performed for structures of liquid water generated by Monte Carlo and Molecular Dynamic simulations. The dependence of the chemical shifts on the empirical potential used in the simulations, on the cluster size and on the functional chosen for the quantum chemical calculations were analyzed. The results after correcting for basis set superposition errors are in good agreement with the experimental data, showing that a simple empirical potential associated to an appropriate functional is able to describe the chemical shifts. All results presented here are statistically converged

Solvent Effects in Chemical Processes. Water-Assisted Proton Transfer Reaction of Pterin in Aqueous Environment

"Heike Schünke, Sven Schoen und Robert Knull vom Schleswiger Landesarchiv haben an der Einsturzstelle in der Severinstraße geholfen." Quelle: Schleswiger Nachrichte