Browsing GGNB - Göttinger Graduiertenzentrum für Neurowissenschaften, Biophysik und molekulare Biowissenschaften by Advisor "Grubmüller, Helmut Prof. Dr."
Now showing items 1-8 of 8
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Constant pH Molecular Dynamics through λ-dynamics
(2025-02-26)This thesis presents a novel implementation of constant pH molecular dynamics simulations using λ-dynamics with Hamiltonian interpolation, enabled by an efficient Fast Multipole Method electrostatic solver. The accuracy ... -
Mechanisms of Ribosomal Translation studied by Molecular Dynamics Simulations
(2024-12-17)During translation, the ribosome moves along the mRNA and decodes the genetic information to synthesize proteins. This process proceeds in a step-wise iterative manner during which the ribosome undergoes conformational ... -
Bayesian Inference for Top-Down Protein Markov Models and the Ubiquity of Michaelis-Menten Kinetics
(2024-10-04)The current understanding of protein function predominantly relies on the concept of describing proteins as comprising discrete conformational and chemical states including transitions between these states. The theory of ... -
Bayesian Structural Ensemble Determination from Single-Molecule X-ray Scattering
(2024-02-09)Single-molecule X-ray scattering experiments using ultrashort X-ray free electron laser (XFEL) pulses have opened a new route for the structure determination of biomolecules. They also hold the potential to extract the ... -
Spatially Resolved Hydration Statistical Mechanics at Biomolecular Surfaces from Atomistic Simulations
(2021-03-18)The statistical mechanics of the first few hydration layers is vital for many biophysical processes, such as protein folding and unfolding, protein function, lipid bilayer self-assembly, and ligand binding. These processes ... -
Conformational Changes in Ligand Binding Processes
(2015-03-11)Ligand and protein-protein binding processes play a crucial role in many biological processes. In many cases ligand binding is associated with conformational changes within the receptor protein. While structure determination ... -
Dynamics and Driving Forces of Macromolecular Complexes
(2013-06-05)Many functions in living cells are governed by macromolecular complexes. To fully describe the underlying mechanisms, they have to be understood at atomic level. The present study combines data obtained by X-ray crystallography ... -
Protonation patterns in reduced and oxidized form of electron transfer proteins
(2012-10-23)The pKa's of the ionizable amino acids are crucial for the function of many proteins as they are key factors that determine their electrostatic potential and its spatial distribution, often controlling and optimizing ...