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Protein structures are essential elements in every biological system evolved on earth, where they function as stabilizing elements, signaltransducers or replication machin eries. They are consisting of linear-bonded amino acids, which determine the three-dimensional structure of the protein, whereas the structure in turn determines the function. The native and biological active structure ofa protein can be understood as the folding state of a polypeptide chain at the global minimum of free energy.
By means of protein energy profiling, which is an approach derived from statistical physics it is possible to assign a so called energy profile to a protein structure. Such an energy profile describes the local energetic interaction features of every amino acid within the structure and introduces an energetic point of view, instead of a structural or sequential onto proteins.
This work aims to give a perspective to the question of how we may gain pattern information out of energy profiles. The concrete subjects are energy-mapped Pfam family alignments and investigations on finding motifs or patterns indiscretizised energy profile segments.
Proteins are involved in almost every aspect of life, mediating a wide range of cellular tasks. The protein sequence dictates the spatial arrangement of the residues and thus ultimately the function of a rotein. Huge effort is put into cumbersome structure eludication experiments which obtain models describing the observed spatial conformation of a protein, enabling users to predict their function, to understand their mode of action or to design tailored drugs to cure disease caused by misfolded or misregulated proteins.
However, the result of structure determination experiments are merely models of reality, made under simplifying assumptions - sometimes containing major undetected errors. On the other hand, such experiments are resource demanding and they cannot supply the actual demand.
Thus, scientists are predicting the structure of proteins in silico, resulting in models that are even
more prone to error.
In consequence, the structure biologists search after a practicable definition of structure quality and over the last two decades several model quality assessment programs emerged, measuring the local and global quality of peculiar structures. Seven representatives were studied, regarding the paradigms they follow and the features they use to describe the quality of residues. Their predications were compared, showing that there is almost no common ground among the tools.
Is there a way to combine their statements anyway?
Finally, the accumulated knowledge was used to design a novel evaluation tool, addressing problems previously spotted. Thereby, high quality of its predication as well as superior usability was
key. The strategy was compared to existing approaches and evaluated on suitable datasets.
nicht vorhanden
After the expression of the titin-Hsp27-construct with the following purification supplies no satisfied results which makes the realization of the atomic force microscopy not possible. The devel-opment of the structure model by using different bioinformatic methods can establish a model for the protein sequence. As bioinformatic methods the template search by different BLAST runs and free available software like SwissModel, Pcons, ModWeb and other tools are used. Nevertheless, the generated model is not the native conformation and has to be analyzed with other software until a stable conformation of the structure can be predicted. Depending on the time which is provided the generated model is a good approach for the aim this master thesis has.
As widely discussed in literature spatial patterns of amino acids, so-called structural motifs, play an important role in protein function. The functional responsible part of a protein often lies in an evolutionary highly conserved spatial arrangement of only few amino acids, which are held in place tightly by the rest of the structure. In general, these motifs can mediate various functional interactions, such as DNA/RNA targeting and binding, ligand interactions, substrate catalysis, and stabilization of the protein structure.
Hence, characterizing and identifying such conserved structural motifs can contribute to understanding of structurefunction relationships in diverse protein families. Therefore and because of the rapidly increasing number of solved protein structures, it is highly desirable to identify, understand and moreover to search for structural scattered amino acid motifs. The aim of this work was the development and the implementation of a matching algorithm to search for such small structural motifs in large sets of target structures. Furthermore, motif matches were extensively analyzed, statistically assessed and functionally classified. Following a novel approach, hierarchical clustering was combined with functional classification and used to deduce evolutionary structure-function relationships. The proposed methods were combined and implemented to a feature-rich and easy-to-use command line software tool, which is freely available and contributes to the field of structural bioinformatic research.
This thesis investigated the generation of laser induced periodic surface structures (LIPSS) using femtosecond laser irradiation at a central wavelength of 775 nm.
The metals stainless steel and copper as well as a semiconducting thin film, ITO on glass substrate were investigated. The impact of the processing parameters was studied for single and multiple pulse irradiation to determine the ablation threshold of the materials
and the different types of LIPSS. These observations allowed the optimisation of area structuring with regards to processing speed and LIPSS quality.
The feasibility of the LIPSS generation in dynamic, real time polarisation control was then explored. By using a fast response, liquid-crystal polarisation rotation device, the direction of the linear polarisation of the laser beam could be dynamically controlled and synchronised to the scanning during laser processing. As a result, a range of complex micro- and nano-scale patterns with orthogonal direction of LIPSS were created. The samples were analysed using optical and electron microscopy. The orientation of the LIPSS was determined also from detection of light diffracted by the LIPSS.
Finally, two applications of large area LIPSS patterning were demonstrated, information encoding on metals and periodic structuring of a thin film conducting oxide for solar cells.
For the first time it was discovered that ultraviolet radiation with a wavelength of 200 to 400 nm (maximum 365 nm) radiated from a distance of 40 cm (intensity: 3500 mW/cm²) to PMMA altered its surface wettability as well as a roughness at the nanoscale that was observed with an atomic force microscope (AFM). The roughness rises and falls again in a short time ( 1-2days ) after 75 min and 180 min irradiation time. However , during the next 10 days roughness became stabilized and there was no influence of UV if PMMA was stored in air or in a Petri dish out of glass.
In this work a novelty detection framework provided by M. Filippone and G. Sanguinetti is considered, which is useful especially when only few training samples are available. It is restricted to Gaussian mixture models and makes use of information theory, applying the Kullback-Leibler divergence. In this work two variations of the framework are presented, applying the symmetric Hellinger divergence and a statistical likelihood approach.
This master thesis investigates a new method for the feature extraction of gray scale images, the so called „Non-Euclidean Principal Component Analysis“ 1. Thereby the standard inner product of the Euclidean space is substituted by a semi inner product in the well known learning rule of Oja and Sanger. The new method is compared with the standard principal component analysis (PCA) by extracting features (feature vectors) of different databases with class labels and judged regarding the accuracies of „Border Sensitive Generalized Learning Vector Quantization“ (BSGLVQ), „Feed Forward Neural Networks“ (FFNN) and the „Support Vector Machines“ (SVM).