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All biol. ion channels are selectively permeable to specific ions. This mechanism needs to be understood in terms of the interaction of the permeating ions with the surrounding water and protein mols. During the past several years, there have been enormous ...
Duocarmycins are a potent class of antitumor agents. Their activity arises by their covalent binding to adenine nucleobases of DNA. We use classical mol. dynamics and hybrid (QM/MM) Car-Parrinello mol. dynamics simulations to study non-covalent and covalen ...
Recently, a new method for the specific covalent labeling of fusion proteins in vitro and in living cells has been developed. This method is based on the unusual mechanism of a DNA repair protein: the O6-alkylguanine DNA alkyltransferase (AGT). In addition ...
The thesis presented here describes studies of ligand binding, function, and arrangement of ligand-gated ion channels in cell membranes. Fluorescence microscopy and the patch clamp technique are used to investigate the nicotinic acetylcholine receptor and ...
Organometallic ruthenium(II)-arene complexes are currently attracting increasing interest as anticancer compds. with the potential to overcome drawbacks of traditional drugs like cisplatin with respect to resistance, selectivity, and toxicity. Rational des ...
The authors present a QM/MM ab initio mol. dynamics study of the peptide hydrolysis reaction catalyzed by HIV-1 protease. The QM/MM calcns. are based on previous extensive classical MD simulations on the protein in complex with a model substrate. Gradient- ...
Interaction of V2O5 with TiO2 during prepn. of V/Ti-oxide catalysts via solid-state reaction was studied using in situ FT-Raman spectroscopy, HRTEM and XPS. This interaction results in the formation of monomeric vanadia species with vanadium in tetrahedral ...
In a recent work [Laio, A., VandeVondele, J., Rothlisberger, U. J. Phys. Chem. B 2002 106, 7300] a novel method has been proposed to define dynamical electrostatic potential derived (D-RESP) charges for systems described within a quantum mechanics/mol. mec ...
D. functional (DFT) studies and hybrid QM/MM-DFT calcns. demonstrate the importance of p-p stacking interactions in detg. the structural features of two exemplary d8 palladium complexes, PdBr(p-NCC6H4)({S}-MeO-Biphep), 1, and PdBr(C6F5)({S}-MeO-Biphep), 2. ...
Tumor necrosis factor TNF can trigger increases in membrane conductance of mammalian cells in a receptor-independent manner via its lectin-like domain. A lectin-deficient TNF mutant, lacking this activity, was able to bind to artificial liposomes in a pH-d ...