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We established the charge and structure of the oil/water interface by combining zeta-potential measurements, sum frequency scattering (SFS) and molecular dynamics simulations. The SFS experiments show that the orientation of water molecules can be followed ...
The role of 5,10,15,20-tetraphenylporphyrinatocobalt(II) ([Co-(tpp)]) as a catalyst on molecular oxygen (O2) reduction by ferrocene (Fc) and its two derivatives, 1,1’-di-methylferrocene (DFc) and decamethylferrocene (DMFc) at a polarized water¦1,2-dichloro ...
Recently discovered bacterial homologues of eukaryotic pentameric ligand-gated ion channels, such as the Gloeobacter violaceus receptor (GLIC), are increasingly used as structural and functional models of signal transduction in the nervous system. Here we ...
We established the charge and structure of the oil/water interface by combining ?-potential measurements, sum frequency scattering (SFS) and molecular dynamics simulations. The SFS experiments show that the orientation of water molecules can be followed on ...
Quantum mechanics/molecular mechanics (QM/MM) Car-Parrinello simulations were performed to estimate the coordination numbers of K+ and Na+ ions in the selectivity filter of the KcsA channel, and in water. At the DFT/BLYP level, K+ ions were found to displa ...
Membrane protein dynamics is of great importance for living organisms. The precise localization of proteins composing a synapse on the membrane facing a nerve terminus is essential for proper functioning of the nervous system. In muscle fibers, the nicotin ...
Hypothetical hydroxide and proton migration along the linear water chain in Aquaporin GlpF from Escherichia coli are studied by ab initio Car-Parrinello mol. dynamics simulations. It is found that the protein stabilizes a bipolar single file of water. The ...
This thesis describes the application of the quantum mechanics/molecular mechanics (QM/MM) Car-Parrinello methodology to two systems of high biological interest: (a) The potassium channel KcsA from Streptomyces lividans and (b) The DNA repair enzyme EndoIV ...
The use of ionic liq.-polymer in supported ultrafiltration membrane in vacuum pervaporation has been verified. The ultrafiltration membranes were impregnated by two ionic liqs. (1-ethenyl-3-ethyl-imidazolium hexafluorophosphate and tetrapropylammonium tetr ...
A Knudsen flow reactor has been used to quantify surface functional groups on aerosols collected in the field. This technique is based on a heterogeneous titration reaction between a probe gas and a specific functional group on the particle surface. In the ...