DE – Page 32 – TechConnect Briefs

Low Energy Conformations of a Three-Helix Peptide in a All-Atom Biomolecular Forcefield

Herges Th., Schug A., Wenzel W., Forschungszentrum Karlsruhe, DE

Protein structure prediction remains one of the main outstanding challenges of theoretical biophysical chemistry. Its goal is to predict the fully three-dimensional tertiary structure of the protein on the basis of its amino acid sequence [...]

Stochastic Tunneling Method for High Throughput Database Screening

Merlitz H., Burghardt B., Wenzel W., Forschungszentrum Karlsruhe, DE

Virtual screeing of large databases of chemical compounds against known structurally resolved protein receptors emerges as a promising route for lead discovery in drug design. In this approach each ligand of the database is aligned [...]

Rule Based Validation of Processing Sequences

Hansen U., Germer C., Büttgenbach S., Franke H-J, TU Braunschweig, DE

In conventional mechanical engineering the development of a product is influenced only little by the specific requirements of the fabrication processes. When looking at the domain of micro mechanical devices this circumstance is no longer [...]

Numerical Investigations of Laser Induced Crystallization and Stress Development in Phase Change Electroceramic Materials

Pirch N., Baldus O., Waser R., Kreutz E.W., RWTH Aachen, DE

Barium-Strontium-Titanate, BST, in the stoichiometry Ba0.7Sr0.3TiO3 to Ba0.5Sr0.5TiO3 is been considered as a promising candidate to enter into the DRAM manufacturing technology. The incompatibility between the temperatures required to crystallize the ferro/para-electric layer into the [...]

11-cis-Retinal Protonated Schiff Base: The effect of environment and solvent on the chromophore of rhodopsin

Entel P., Sugihara M., Buß V., Elstner M., Frauenheim Th., Gerhard-Mercator-Universität, DE

Recently the structure of rhodopsin was determined from the X-ray diffraction data extending to the resolution of 2.8 A. We have studied the effects of amino acids and of water using A density functional based [...]

Stochastic Optimization Methods for Biomolecular Structure Prediction

Herges T., Wenzel W., Institute for Nanotechnology - Karlsruhe, DE

Protein structure prediction (PSP) remains one of the main outstanding challenges of theoretical biophysical chemistry. Its goal is to predict the fully three-dimensional tertiary structure of the protein on the basis of its amino acid [...]

Modeling and Simulation for MEMS Design, Industrial Requirements

Neul R., Robert Bosch GmbH, DE

The development process of today’s products is dominated by demands like ‘product performance’, ‘quality, ‘time to market’, ‘development cost’, ‘development risk’ etc., while the products’ complexity is increasing. Design methods for MEMS devices are discussed, [...]

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