Marcus Elstner

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A new high-resolution structure is reported for bovine rhodopsin, the visual pigment in rod photoreceptor cells. Substantial improvement of the resolution limit to 2.2 A has been achieved by new crystallization conditions, which also reduce significantly the probability of merohedral twinning in the crystals. The new structure completely resolves the(More)
The self-consistent-charge density-functional tight-binding method (SCC-DFTB) is an approximate quantum chemical method derived from density functional theory (DFT) based on a second-order expansion of the DFT total energy around a reference density. In the present study we combine earlier extensions and improve them consistently with, first, an improved(More)
The field of optogenetics uses channelrhodopsins (ChRs) for light-induced neuronal activation. However, optimized tools for cellular inhibition at moderate light levels are lacking. We found that replacement of E90 in the central gate of ChR with positively charged residues produces chloride-conducting ChRs (ChloCs) with only negligible cation conductance.(More)
Protein structure and dynamics are the keys to a wide range of problems in biology. In principle, both can be fully understood by using quantum mechanics as the ultimate tool to unveil the molecular interactions involved. Indeed, quantum mechanics of atoms and molecules have come to play a central role in chemistry and physics. In practice, however, direct(More)
Qiang Cui,† Marcus Elstner,‡,§ Efthimios Kaxiras,‡ Thomas Frauenheim,§ and Martin Karplus*,†,⊥,| Department of Chemistry and Chemical Biology and Department of Physics, HarVard UniVersity, Cambridge, Massachusetts 02138; Department of Theoretical Physics, UniVersity of Paderborn, D-33098 Paderborn, Germany; Laboratoire de Chimie Biophysique, ISIS UniVersitè(More)
Density functional theory (DFT) calculations based on the self-consistent-charge tight-binding approximation have been performed to study the influence of the protein pocket on the 3-dimensional structure of the 11-cis-retinal Schiff base (SB) chromophore. Starting with an effectively planar chromophore embedded in a protein pocket consisting of the 27(More)
Molecular Mechanisms Oliver P. Ernst,*,† David T. Lodowski,‡ Marcus Elstner, Peter Hegemann, Leonid S. Brown, and Hideki Kandori †Departments of Biochemistry and Molecular Genetics, University of Toronto, 1 King’s College Circle, Medical Sciences Building, Toronto, Ontario M5S 1A8, Canada ‡Center for Proteomics and Bioinformatics, Case Western Reserve(More)
Charge transfer in DNA has received much attention in the last few years due to its role in oxidative damage and repair in DNA and also due to possible applications of DNA in nanoelectronics. Despite intense experimental and theoretical efforts, the mechanism underlying long-range hole transport is still unresolved. This is in particular due to the(More)
The electrical conduction properties of G4-DNA are investigated using a hybrid approach, which combines electronic structure calculations, molecular dynamics (MD) simulations, and the formulation of an effective tight-binding model Hamiltonian. Charge transport is studied by computing transmission functions along the MD trajectories. Though G4-DNA is(More)
DFTB3 is a recent extension of the self-consistent-charge density-functional tight-binding method (SCC-DFTB) and derived from a third order expansion of the density functional theory (DFT) total energy around a given reference density. Being applied in combination with the parametrization of its predecessor (MIO), DFTB3 improves for hydrogen binding(More)