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The formation of photoexcited states in organic semiconductors, their separation into long-lived or stable charge carriers, as well as the charge transport are critical processes relevant to several important research fields and emerging technologies. Whil ...
Metal cations often play an important role in shaping the three-dimensional structure of peptides. As an example, the model system AcPheAla5LysH+ is investigated in order to fully understand the forces that stabilize its helical structure. In particular, t ...
Rationalizing the structure and structure–property relations for complex materials such as polymers or biomolecules relies heavily on the identification of local atomic motifs, e.g., hydrogen bonds and secondary structure patterns, that are seen as buildin ...
Attempts to create novel ligand-binding proteins often focus on formation of a binding pocket with shape complementarity against the desired ligand (particularly for compounds that lack distinct polar moieties). Although designed proteins often exhibit bin ...
Amyloid formation of the protein α-synuclein promotes neurodegeneration in Parkinson's disease. The normal function of α-synuclein includes synaptic vesicle transport and fusion, and the protein binds strongly to negatively charged vesicles in vitro. Here, ...
Phosphorylation of serine, threonine, and tyrosine is one of the most frequently occurring and crucial post-translational modifications of proteins often associated with important structural and functional changes. We investigated the direct effect of phos ...
Environmental awareness is an essential attribute of all organisms. The homeoviscous adaptation system of Bacillus subtilis provides a powerful experimental model for the investigation of stimulus detection and signaling mechanisms at the molecular level. ...
We present a convolutional network that is equivariant to rigid body motions. The model uses scalar-, vector-, and tensor fields over 3D Euclidean space to represent data, and equivariant convolutions to map between such representations. These SE(3)-equiva ...
Structure-property relationships at the atomic scale are usually understood in terms of recurrent structural motifs formed by atoms and molecules, and how they transform and interact with each other.
We introduce with this thesis a novel analysis approach, ...
Mutational analysis is widely used to study the relationship between sequence and structure of proteins and peptides. It is often assumed that substituting a proline with another amino acid "locks" the peptide bond in the trans conformation, allowing only ...