Browsing Naturwissenschaften, Mathematik und Informatik by Referee "Grubmüller, Helmut Prof. Dr."
Now showing items 1-20 of 28
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Stochastic (thermo)dynamics of molecular coupled processes
(2024-12-18)Out of equilibrium biological processes are the key for life. From large animals to the smallest proteins, life is sustained by a continuous throughput of free energy. This happens through the exchange of some form of ... -
Macromolecules in Motion by High-resolution Cryo-EM
(2024-05-06)Protein synthesis, the translation of the genetic code into a defined sequence of amino acids, is a central, highly dynamic and regulated step in gene expression. The well-defined bacterial translation system enables to ... -
Anomalous Diffusion in Protein Dynamics
(2022-02-14)Almost all processes in life are governed by proteins which are biomolecules consisting of a chain of amino acids. They perform a wide range of functions in organisms, including catalysis of metabolic reactions, transport ... -
GPU fast multipole method with lambda-dynamics features
(2021-11-11)A significant and computationally most demanding part of molecular dynamics simulations is the calculation of long-range electrostatic interactions. Such interactions can be evaluated directly by the naïve pairwise summation ... -
Structure and function of the membrane protein Opa60 by solid-state NMR
(2021-10-18)Studying the structure of transmembrane (TM) proteins is an important task since many of them are drug targets and are involved in essential cellular functions. However, new techniques are urgently needed, as TM proteins ... -
Variational Approaches to Free Energy Calculations
(2021-01-21)Gradients in free energy are the driving forces of thermodynamic systems. Knowledge thereof thus enables a first-principles understanding of condensed-phase many-body systems such as macromolecular assemblies, colloids or ... -
Investigating cellular nanoscale with x-rays from proteins to networks
(2016-08-12)In this work, two macromolecules, both essential components of cells (keratin protein and DNA nucleic acid) were studied by X-ray techniques. I described the implementation and use of different methods to investigate these ... -
Molecular Dynamics Studies of the Phi29 Connector-DNA complex
(2015-04-10)During replication of the Phi29 bacteriophage, a DNA packaging motor packages the viral DNA into the procapsid against a maximum pressure difference of ~60 atm, which is generated by the already packed DNA. Several models ... -
Transfer RNA translocation through the ribosome
(2015-02-24)During the elongation cycle, ribosomes create peptides from an mRNA blueprint. To prime the ribosome for a new round of elongation after peptide bond formation, the transfer RNA (tRNA) bound to the aminoacyl site (A site) ... -
Bayesian structure reconstruction from single molecule X-ray scattering data
(2015-02-11)X-ray free electron lasers (XFEL) offer new possibilities for molecular structure determination in single molecule experiments. In this thesis, I propose and assess two alternative Bayesian approaches, namely Orientational ... -
From Slow to Ultra-fast MAS: Structural Determination of Type-Three Secretion System Bacterial Needles and Inorganic Materials by Solid-State NMR
(2014-12-16)This work on solid-state NMR methodologies and applications is divided in three parts. In the first part, three methods for solid-state NMR at ultra-fast Magic-Angle Spinning (MAS) are introduced: completely low-power ... -
Auger decay in double core ionized molecules
(2013-09-09)X-ray free electron lasers allow to create and probe double core holes in molecules via successive ionization in considerable amount. The properties of these double core ionized states are in particular relevant for the ... -
Primary Effects of X-ray and Photo-Absorption Induced Excitations in Biomolecules
(2013-06-27)To see whether single molecule scattering experiments can yield atomic resolution structures of biomolecules, it is necessary to understand the physics underlying the radiation damage processes induced by the X-ray ... -
Single-molecule experiments with mitotic motor proteins
(2012-10-24)This cumulative PhD thesis covers in five chapters (chapters 2, 3, 4 and 5 consisting of published papers and chapter 6 consisting of a submitted manuscript) new findings on different aspects of the regulation of kinesin-5 ... -
Estimating Orientational Water Entropy at Protein Interfaces
(2012-02-09)The entropy of solvents significantly contributes to the stability of the native state of proteins. However, obtaining solvent entropies from molecular dynamics simulations remains a ... -
Investigation of Laser-Induced-Liquid-Beam-Ion-Desorption (LILBID) with Molecular Dynamics Simulations
(2010-12-22)Erst kürzlich wurde Laser-Induced-Liquid-Beam-Ion-Desorption (LILBID) eine neue Technik zur Ionisation in der Massen Spektrometrie entwickelt. Diese Technik ist vergleichbar weich und ... -
Ultrafast photoelectron spectroscopy near liquid water interfaces: The solvated electron
(2010-08-24)The nature of the solvated electron, which was first observed in liquid ammonia in 1864, continues to pose fundamental problems. In liquid water, the hydrated electron is essential to many ... -
Ab-initio Studies of X-ray Scattering
(2010-07-15)As the emergence of the FEL sources opens up new opportunities in material research, the theory and modeling of the behavior of matter in strong x-ray laser fields, as well as novel approaches ... -
Eine Symmetrie der visuellen Welt in der Architektur des visuellen Kortex.
(2009-12-15)Neurons in the visual cortex respond best to oriented visual stimuli at a particular position in the visual field. Their selectivities for position and orientation vary systematically along ... -
Thermodynamic driving forces in protein regulation studied by molecular dynamics simulations
(2009-07-23)It is becoming increasingly clear that the old view of proteins exisiting in equilibrium between discrete conformational states is not always helpful. Experimental results from a wide range ...