Sökning: "vacuum structure of proteins"

Visar resultat 1 - 5 av 7 avhandlingar innehållade orden vacuum structure of proteins.

1. 1. From Solution into Vacuum - Structural Transitions in Proteins

   Författare :Alexandra Patriksson; David van der Spoel; Carol Robinson; Uppsala universitet; []
   Nyckelord :MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; molecular dynamics; computer simulations; mass spectrometry; electrospray ionization; free-electron laser; vacuum structure of proteins; solvation; desolvation; single molecule imaging; Chemistry; Kemi;

   Sammanfattning : Information about protein structures is important in many areas of life sciences, including structure-based drug design. Gas phase methods, like electrospray ionization and mass spectrometry are powerful tools for the analysis of molecular interactions and conformational changes which complement existing solution phase methods. LÄS MER

3. 2. Theoretical studies of blue copper proteins

   Författare :Mats H M Olsson; Beräkningskemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; quantum chemistry; metal-thiolate bonds; axial ligation; electron transfer proteins; reduction potential; reorganisation energy; Cu II ; Cu I ; strain; Induced-rack theory; Entatic state theory; cytochrome c oxidase; CuA; nitrite reductase; azurin; Blue copper proteins; plastocyanin; B3LYP; CASPT2; Soil Science; agricultural hydrology; Lantbrukshydrologi; marklära;

   Sammanfattning : In this thesis, a critical investigation is presented about the role of mechanical strain for the electron-transfer properties of the blue copper proteins. It has been found that the structure of a realistic model complex of the oxidised blue-copper active site, optimised in vacuum with the B3LYP method, has the same trigonal cupric geometry as in the protein. LÄS MER

4. 3. Exploring the Molecular Dynamics of Proteins and Viruses

   Författare :Daniel Larsson; David van der Spoel; Modesto Orozco; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; molecular dynamics; virus dynamics; capsid dissolution; satellite tobacco necrosis virus; satellite tobacco mosaic virus; virus genome structure; gas phase protein structure; water layer; micelle embedded protein; membrane protein; Chemistry with specialization in Biophysics; Kemi med inriktning mot biofysik;

   Sammanfattning : Knowledge about structure and dynamics of the important biological macromolecules — proteins, nucleic acids, lipids and sugars — helps to understand their function. Atomic-resolution structures of macromolecules are routinely captured with X-ray crystallography and other techniques. LÄS MER

5. 4. Theoretical and Biochemical : Advancing Protein Structure Investigations with Complementing Computations

   Författare :Maxim N. Brodmerkel; Erik G. Marklund; Carl Caleman; Charlotte Uetrecht; Helmut Grubmüller; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Molecular dynamics simulation; Protein structure; Structural biology; Protein hydration; Electric dipole; Collision Induced Unfolding;

   Sammanfattning : Life as we know it today would not exist without proteins. The functions of proteins for us and other organisms are linked to their three-dimensional structures. As such, protein structure investigations are a crucial contribution for understanding proteins and the molecular basis of life. LÄS MER

7. 5. Structure-Specific Vibrational Modes of Isolated Biomolecules Studied with Mid- and Far-Infrared Laser Spectroscopy

   Författare :Vasyl Yatsyna; Göteborgs universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; far-infrared gas-phase spectroscopy; conformers; vibrational anharmonicity; infrared multiple photon dissociation; peptide structure; folded and extended peptides; hydrogen bonding;

   Sammanfattning : Biomolecular structure elucidation is crucial for our detailed understanding of various biological processes, since there is an intimate relationship between the biomolecular function and structure. In this respect, isolated biomolecules, despite being outside of their natural environment, are perfect model systems for in-depth studies of various fundamental interactions that govern the formation of biomolecular structure. LÄS MER