The Conformations of Amino Acids on a Gold(111) Surface

The interactions of amino acids with inorganic surfaces are of interest for biologists and biotechnologists alike. However, the structural determinants of peptide–surface interactions have remained elusive, but are important for a structural understanding of the interactions of biomolecules with gold surfaces. Molecular dynamics simulations are a tool to analyze structures of amino acids on surfaces. However, such an approach is challenging due to lacking parameterization for many surfaces and the polarizability of metal surfaces. Herein, we report DFT calculations of amino acid fragments in vacuo and molecular dynamics simulations of the interaction of all amino acids with a gold(111) surface in explicit solvent, using the recently introduced polarizable gold force field GolP. We describe preferred orientations of the amino acids on the metal surface. We find that all amino acids preferably interact with the gold surface at least partially with their backbone, underlining an unfolding propensity of gold surfaces.     

Variation of the ultrafast fluorescence quenching in 2,6-sulfanyl-core-substituted naphthalenediimides by electron transfer

The ultrafast fluorescence quenching of 2,6-sulfanyl-core-substituted naphthalenediimides was investigated by transient spectroscopy. We find a strong dependence of the relaxation on the chemical structure of the substituent. Direct linking of an aryl rest to the sulfur atom leads to a strong red shift of the fluorescence in 1 ps and the disappearance of the emission in 5-7 ps depending on the polarity and viscosity of the solvent. This complex behavior is interpreted with the help of quantum chemical calculations. The calculations suggest that the initial relaxation corresponds to a planarization of the substituents and an associated partial electron transfer. This is followed by a twisting of the phenylsulfanyl substituents out of the molecular plane that allows a complete localization of the electron-donating orbital on the aryl group. Finally the back transfer happens in another 5-7 ps. For an additional methylene spacer group between the sulfur and the aryl, this sequence of relaxation steps is not possible and a simple exponential decay, slower by about 1 order of magnitude, is found.     

A modular approach towards functional decoration of peptide-polymer nanotapes

Self-assembled peptide-polymer nanotapes of poly(ethylene oxide)-peptide conjugates are modified by a simple amine-azide transfer to create azide-containing nanofibres, which provide a platform for modular functionalization as demonstrated by the introduction of different carboxyl bearing entities to modulate the calcium binding properties of the nanotapes.     

Spectroscopy of the hyperfine structure of antiprotonic 4He and 3He

The spin magnetic moment $\mu^{\overline{p}}_{s}$ of the antiproton can be determined by comparing the measured transition frequencies in $\overline{p}^4$ He^?+? with three-body QED calculations. A comparison between the proton and antiproton can then be used as a test of CPT invariance. The highest measurement precision of the difference between the proton and the antiproton spin magnetic moments to date is 0.3%. A new experimental value of the spin magnetic moment of the antiproton was obtained as $\mu^{\overline{p}}_{s} = -2.7862(83)\mu_{N}$ , slightly better than the previously best measurement. This agrees with $\mu^{p}_{s}$ within 0.24%. In 2009, a new measurement with antiprotonic ³He has been started. A comparison between the theoretical calculations and experimental results would lead to a stronger test of the theory and address systematic errors therein. A measurement of this state will be the first HF measurement on $\overline{p}^3$ He^?+?. We report here on the new experimental setup and the first tests.     

Model Reduction of Large Scale Finite Element Models

The usage of flexible bodies in Multibody simulations (MBS) has widely increased their industrial application. Finite Element (FE) models with up to 10 million degrees of freedom (DOF) and some hundred million nonzero matrix entries are used to describe the flexible bodies. Before such a model can be included into an MBS, the number of DOF must be reduced to an appropriate size. Using modal reduction often the critical issue arises which modes to choose while Component Mode Synthesis based methods often lead to a relatively big size of the resulting model. Alternative methods using Moment Matching and Balanced Truncation can result in a smaller size while still remaining accurate enough. Sometimes these matrices are so huge that they can not even be stored in one computers main memory. The calculation of the necessary orthogonal Krylov subspaces needs an LU factorization which is also very memory intensive. To meet these requirements, distributed computation is used which also shortens the computational time of the reduced process. In this work, an industrial relevant FE model is reduced to a much smaller size using alternative methods. Accuracy is verified by comparing the frequency response in a defined frequency range of the original and the reduced model. (© 2014 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Boosting the feasibility pump

The feasibility pump (FP) has proved to be an effective method for finding feasible solutions to mixed integer programming problems. FP iterates between a rounding procedure and a projection procedure, which together provide a sequence of points alternating between LP feasible but fractional solutions, and integer but LP infeasible solutions. The process attempts to minimize the distance between consecutive iterates, producing an integer feasible solution when closing the distance between them. We investigate the benefits of enhancing the rounding procedure with a clever integer line search that efficiently explores a large set of integer points. An extensive computational study on benchmark instances demonstrates the efficacy of the proposed approach.