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Geometry of protein moleculs
Novotný, Jan ; Maděránková, Denisa (referee) ; Škutková, Helena (advisor)
Objective of this work was to study the spatial arrangement of protein molecules, with their extraction, notations and variables used in the course descriptions. Prediction of protein structures is very important for determining the future function of proteins. Another objective was to create a function in MATLAB that will graphically represent the spatial arrangement of the backbone structure of the protein by form Ramachandran plot. Along with this function create another function to render the side-chains of amino acids and function to calculate the stereochemical quality. Finally, create a program for a complete assessment of the spatial arrangement of the protein molecules and calculating the stereochemical quality of and test program for protein structures from public databases RSCB PDB.
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Conformational Behaviour of Small Peptide Fragments Studied by the Quantum Chemical Methods
Kalvoda, Tadeáš ; Rulíšek, Lubomír (advisor) ; Vondrášek, Jiří (referee)
To what extent conformational preference of short peptide sequences within proteins determine their three-dimensional structure? Large-scale quantum chemical calculations coupled with modern solvation methods represent unique set of tools to elucidate key determinants of the biomolecular structure ab initio. Full conformational sampling was performed on model systems representing short peptide fragments. The computed data reveal some of the underlying physico-chemical principles determining the spatial structure of proteins, and provide very important data for finding and tuning the optimal algorithm that may provide a full coverage of (ideally all) low-energy conformers. Keywords: Conformational space, peptide fragments, protein structure, solvation methods, Ramachandran plot, DFT-D3 methods
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Geometry of protein moleculs
Novotný, Jan ; Maděránková, Denisa (referee) ; Škutková, Helena (advisor)
Objective of this work was to study the spatial arrangement of protein molecules, with their extraction, notations and variables used in the course descriptions. Prediction of protein structures is very important for determining the future function of proteins. Another objective was to create a function in MATLAB that will graphically represent the spatial arrangement of the backbone structure of the protein by form Ramachandran plot. Along with this function create another function to render the side-chains of amino acids and function to calculate the stereochemical quality. Finally, create a program for a complete assessment of the spatial arrangement of the protein molecules and calculating the stereochemical quality of and test program for protein structures from public databases RSCB PDB.
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