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41.
Moresco F Gross L Alemani M Rieder KH Tang H Gourdon A Joachim C 《Physical review letters》2003,91(3):036601
A crucial problem in molecular electronics is the control of the electronic contact between a molecule and its electrodes. As a model system, we investigated the contact between the molecular wire group of a C90H98 (Lander) molecule and the edge of a Cu(111) monatomic step. The reproducible contact and decontact of the wire was obtained by manipulating the Lander with a low temperature scanning tunneling microscope. The electronic standing wave patterns on the Cu(111) surface serve to monitor the local electronic perturbation caused by the interaction of the wire end with the step edge, giving information on the quality of the contact. 相似文献
42.
Köhler S Hiller KH Griswold M Bauer WR Haase A Jakob PM 《Journal of magnetic resonance (San Diego, Calif. : 1997)》2003,161(2):252-257
The purpose of this paper is to demonstrate that a fully balanced gradient echo technique (TrueFISP) can be used for microscopic experiments at high static magnetic field strengths. TrueFISP experiments were successfully performed on homogeneous and inhomogeneous objects at 11.75T. High-resolution TrueFISP images were obtained from phantoms, plants, formalin-fixed samples, and from an isolated beating rat heart with an in-plane resolution of 78 micro m and a slice thickness of 500 micro m. The signal-to-noise ratio (SNR) gain of TrueFISP compared to conventional gradient echo or spin echo sequences will allow faster acquisition times or an improvement in spatial resolution for microscopic experiments. 相似文献
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Sunitha Kogenaru Coral del Val Agnes Hotz-Wagenblatt Karl-Heinz Glatting 《Theoretical chemistry accounts》2010,125(3-6):651-658
Tissue-distribution profiles are crucial for understanding the characteristics of cells and tissues in terms of their differential expression of genes. Most of the currently available resources for tissue-distribution profiles are either specialized for a few particular organisms, tissue types and disease stages or do not consider the “tissue ontology” levels for the calculation of the tissue-distribution profiles. Therefore, we have developed “TissueDistributionDBs”, a repository of tissue-distribution profiles based on the expressed sequence tags (ESTs) data extracted from the UniGene database by employing “Tissue Ontology” available at BRENDA. To overcome the occurrence of the natural language variations in the EST’s source tissue-type terms, we have generated a “tissue synonym library” and standardized these tissue-type terms by cross-referencing to the controlled vocabulary for tissue-type terms available at BRENDA “Tissue Ontology”. Furthermore, we have provided a quantitative expression for genes among the tissue types at various anatomical levels by constructing “tissue slims”. Concurrently, the expression among tissue types is used for tissue-distribution calculations. The resulting output profiles can be queried by the Sequence Retrieval System (SRS) and are currently available for 20 different model organisms. We benchmarked our database system against the Swissprot database using a set of 40 different tissue types. This database system is useful for the understanding of the tissue-specific expression patterns of genes, which have implications for the identification of possible new therapeutic drug targets, in gene discovery, and in the design and analysis of micro-arrays. TissueDistributionDBs can be accessed via the World Wide Web (www) at http://genius.embnet.dkfz-heidelberg.de/menu/tissue_db/. 相似文献
45.
Wook Lee Ljubica Vojcic Dragana Despotovic Radivoje Prodanovic Karl-Heinz Maurer Ulrich Schwaneberg Martin Zacharias 《Theoretical chemistry accounts》2010,125(3-6):375-386
The perhydrolysis reaction in hydrolases is an important example of catalytic promiscuity and has many potential industrial applications. The mechanisms of perhydrolase activity of a subtilisin Carlsberg mutant and of an aryl-esterase mutant have been investigated using classical molecular dynamics simulations of the second tetrahedral intermediate (TI) state. The simulations demonstrated that hydrogen bonding between the second TI of the perhydrolysis reaction is possible in the mutants but not wild type. The stabilization by hydrogen bonds was specific for the perhydrolysis intermediate and either no hydrogen bonding or only weakened hydrogen bonding to the second TI state of the hydrolysis reaction was observed. Furthermore, a significant hindrance to the formation of the catalytically important hydrogen bond between His64 and Ser221 in the catalytic triad by competing hydrogen bonds was found for the subtilisin mutant but not wild type enzyme in case of the hydrolysis intermediate. The opposite was observed in case of the perhydrolysis intermediate. The result offers a qualitative explanation for the overall reduced hydrolysis activity of the subtilisin mutant. In addition, the simulations also explain qualitatively the perhydrolysis activity of the enzyme variants and may be helpful for designing enzyme mutants with further improved perhydrolysis activity. 相似文献
46.
Andrey E. Kovtanyuk Alexander Yu. Chebotarev Nikolai D. Botkin Karl-Heinz Hoffmann 《Journal of Mathematical Analysis and Applications》2014
The problem of optimal heat removal from a three-dimensional domain is considered. The specific of the study consist in accounting for the radiative heat transfer. The so-called P1 approximation of the radiative heat transfer equation is used, which reduces the model to a nonlinear elliptic system. A problem of optimal boundary control of this system is considered. The solvability of the control problem is proved, and necessary optimality conditions of first order are derived. Examples of non-singularity of these conditions are given. 相似文献
47.
For judging the quality of population forecasting methods, the root mean square error (RMSE) has proven to be a useful tool. A suitable variance component model is proposed for calculating the variance of the RMSE. The method is demonstrated by an example. 相似文献
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Peter Schilbe Susanne Siebentritt Roland Pues Karl-Heinz Rieder 《Surface science》1996,360(1-3):157-170
The adsorption behavior of hydrogen and oxygen on the stepped Ni(311) surface has been investigated by HREELS. A series of metastable phases was found for hydrogen adsorption at low temperatures with a succession of different adsorption sites indicated by the following loss peaks: 55 and 149 meV for the threefold site, shifting with higher coverage to 65 and 155 meV, respectively; 40 and 90 meV for the fourfold site, shifting to 35 and 85 meV with coverage; and 110 and 124 meV for an additional site between close packed rows. Room temperature adsorption of hydrogen leads to the reconstruction of the surface with occupation of three- and fourfold sites, represented by loss peaks at 60 and 145 meV for the threefold site and 74 meV for the fourfold site. This phase is the thermodynamically stable one. Oxygen is most likely initially adsorbed on a bridge site (loss peak at 66 meV). The stepped surface is already oxidized at very low exposures to oxygen, as seen by the characteristic vibration for oxide islands at 55 meV and later by the Fuchs-Kliewer mode of NiO at 68 meV. 相似文献