Sökning: "Helmut Grubmüller"

Hittade 4 avhandlingar innehållade orden Helmut Grubmüller.

1. 1. 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

3. 2. Towards Fast and Robust Algorithms in Flash X-ray single-particle Imaging

   Författare :Jing Liu; Stefan Engblom; Filipe Maia; Janos Hajdu; Helmut Grubmüller; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; X-ray Free Electron lasers XFELs ; 3D electron density determination; Machine learning; Image processing; High-performance computing; GPUs; Uncertainty quantification; X-ray single-particle Imaging; Flash X-ray single-particle diffraction Imaging FXI ; ; Physics with specialization in Biophysics; Fysik med inriktning mot biofysik;

   Sammanfattning : Modern X-ray Free Electron Laser (XFEL) technology provides the possibility to acquire a large number of diffraction patterns from individual biological nano-particles, including proteins, viruses, and DNA. Ideally, the collected data frames are high-quality single-particle diffraction patterns. LÄS MER

4. 3. Protein Folding and DNA Origami

   Författare :Mark Marvin Seibert; David van der Spoel; Helmut Grubmüller; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; protein folding; Molecular Dynamics simulations; DNA origami; Biophysics; Biofysik; Physics with specialization in Biophysics; Fysik med inriktning mot biofysik;

   Sammanfattning : In this thesis, the folding process of the de novo designed polypeptide chignolin was elucidated through atomic-scale Molecular Dynamics (MD) computer simulations. In a series of long timescale and replica exchange MD simulations, chignolin’s folding and unfolding was observed numerous times and the native state was identified from the computed Gibbs free-energy landscape. LÄS MER

5. 4. Simulations of Biomolecular Fragmentation and Diffraction with Ultrafast X-ray Lasers

   Författare :Christofer Östlin; Carl Caleman; Nicusor Timneanu; Helmut Grubmüller; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; X-ray free-electron laser; X-ray imaging; Single particle imaging; Computer simulation; Radiation damage; Molecular dynamics; Diffraction theory; Coulomb explosion; Sample heterogeneity; Diffractive noise; XFEL; SPI; Physics with specialization in Biophysics; Fysik med inriktning mot biofysik;

   Sammanfattning : Studies of biomolecules have recently seen substantial developments. New X-ray lasers allow for high-resolution imaging of protein crystals too small for conventional X-ray crystallography. Even structures of single particles have been determined at lower resolutions with these new sources. LÄS MER