A5002969203- Chemical Synthesis and Analysis
- Mass Spectrometry Techniques and Applications
- Protein Structure and Dynamics
- Click Chemistry and Applications
- Platelet Disorders and Treatments
- Advanced Chemical Physics Studies
- Spectroscopy and Quantum Chemical Studies
- Computational Drug Discovery Methods
- Carbohydrate Chemistry and Synthesis
- Supramolecular Self-Assembly in Materials
- Complement system in diseases
- RNA and protein synthesis mechanisms
- Machine Learning in Materials Science
- Enzyme Structure and Function
- Blood properties and coagulation
- Blood groups and transfusion
- Crystallography and molecular interactions
- Antimicrobial Peptides and Activities
- Research Data Management Practices
- Scientific Computing and Data Management
- Crystallization and Solubility Studies
- Biochemical and Structural Characterization
- X-ray Diffraction in Crystallography
- Monoclonal and Polyclonal Antibodies Research
- Photoreceptor and optogenetics research
Charité - Universitätsmedizin Berlin
2025
Fritz Haber Institute of the Max Planck Society
2014-2024
Leipzig University
1991-2018
Max Planck Society
2015-2016
University Hospital Heidelberg
2014
University Medical Center Hamburg-Eppendorf
2009-2014
Universität Hamburg
2009-2014
Heidelberg University
2009-2014
Heidelberg Institute for Theoretical Studies
2014
Shanghai Institutes for Biological Sciences
2008-2011
Objective— Inflammatory conditions provoke essential processes in the human vascular system. It leads to formation of ultralarge von Willebrand factor (VWF) fibers, which are immobilized on endothelial cell surface and transform highly adhesive strings under shear conditions. Furthermore, leukocytes release a meshwork DNA (neutrophil extracellular traps) during process recently discovered death program NETosis. In present study, we characterized interaction between VWF possible binding sites...
A big hurdle when entering the field of carbohydrate research stems from complications in analytical and computational treatment. In effect, this extremely important class biomolecules remains underinvestigated compared, for example, with maturity genomics proteomics research. On theory side, commonly used empirical methods suffer an insufficient amount high-quality experimental data against which they can be thoroughly validated. order to provide a pivotal point ascent accurate simulations,...
Ultraviolet photodissociation (UVPD) of gas-phase proteins has attracted increased attention in recent years. This growing interest is largely based on the fact that, contrast to slow heating techniques such as collision induced dissociation (CID), cleavage propensity after absorption UV light distributed over entire protein sequence, which can lead a very high sequence coverage required typical top-down proteomics applications. However, gas phase, adopt multitude distinct and sometimes...
Force-dependent binding of platelet glycoprotein Ib (GPIb) receptors to plasma von Willebrand factor (VWF) plays a key role in hemostasis and thrombosis. Previous studies have suggested that VWF activation requires force-induced exposure the GPIb site A1 domain is autoinhibited by neighboring A2 domain. However, biochemical basis this "mechanopresentation" remains elusive. From combination protein chemical, biophysical, functional studies, we find autoinhibition controlled redox state an...
The expansive production of data in materials science, their widespread sharing and repurposing requires educated support stewardship. In order to ensure that this need helps rather than hinders scientific work, the implementation FAIR-data principles (Findable, Accessible, Interoperable, Reusable) must not be too narrow. Besides, wider materials-science community ought agree on strategies tackle challenges are specific its data, both from computations experiments. paper, we present result...
α,γ- and β,γ-hybrid peptides, which are composed of two different homologous amino acid constituents in alternate order, suggested as novel classes peptide foldamers. On the basis a systematic conformational search employing methods ab initio MO theory, possibilities for formation periodic secondary structures these systems described. The analysis provides great number helix conformers widely differing energy, can be arranged into three groups: (i) helices with all hydrogen bonds formed...
The identification of low-energy conformers for a given molecule is fundamental problem in computational chemistry and cheminformatics. We assess here conformer search that employs genetic algorithm sampling the segment conformation space molecules. designed to work with first-principles methods, facilitated by incorporation local optimization blacklisting prevent repeated evaluations very similar solutions. aim not only find global minimum but predict all within an energy window above...
The amino acid serine has long been known to form a protonated "magic-number" cluster containing eight monomer units that shows an unusually high abundance in mass spectra and remarkable homochiral preference. Despite many experimental theoretical studies, there is no consensus on Ser8H+ structure agreement with all observations. Here, we present the of determined by combination infrared spectroscopy ab initio molecular dynamics simulations. three-dimensional determine ∼25 kcal mol–1 more...
There has been increasing evidence that certain isomeric glycans can be separated efficiently by ion mobility-mass spectrometry when deprotonated ions are analyzed. To better understand the fundamentals behind these separations, we here investigate impact of ionisation mode and adduct formation using IM-MS, density-functional theory ab initio molecular dynamics.
Current virtual screening tools are fast, but reliable scoring is elusive. Here, we present the 'SQM/COSMO filter', a novel function featuring quantitative semiempirical quantum mechanical (SQM) description of all types noncovalent interactions coupled with implicit COSMO solvation. We show unequivocally that it outperforms eight widely used functions. The accuracy and chemical generality SQM/COSMO filter make perfect tool for late stages screening.
Abstract This study provides a complete overview on all possible helical‐ folding patterns, their stabilities, and detailed molecular structure in the novel foldamer class of α,β‐hybrid peptides basis ab initio orbital (MO) theory. The results indicate considerable intrinsic potential backbone folding. As found for other peptide foldamers, representatives mixed or β‐helices are most stable more apolar media, whereas polar environments favor helices with hydrogen bonds pointing only one...
Abstract A complete overview of all possible periodic structures with characteristic H‐bonding patterns is provided for oligomers composed γ ‐amino acids ( ‐peptides) and their vinylogues by a systematic conformational search on hexamer model compounds employing ab initio MO theory at various levels approximation (HF/6‐31G*, DFT/B3LYP/6‐31G*, SCRF/HF/6‐31G*, PCM//HF/6‐31G*). wide variety definite backbone conformations H‐bonds formed in forward backward directions along the sequence was...
The dynamic nature of intrinsically disordered peptides makes them a challenge to characterize by solution-phase techniques. In order gain insight into the relation between state and environment, we explore conformational space N-terminal 1-5 fragment bradykinin (BK[1-5](2+)) in gas phase combining drift tube ion mobility, cold-ion spectroscopy, first-principles simulations. ion-mobility distribution BK[1-5](2+) consists two well-separated peaks. We demonstrate that conformations within peak...
We present a structural data set of the 20 proteinogenic amino acids and their amino-methylated acetylated (capped) dipeptides. Different protonation states backbone (uncharged zwitterionic) were considered for as well varied side chain states. Furthermore, we studied dipeptides in complex with divalent cations (Ca(2+), Ba(2+), Sr(2+), Cd(2+), Pb(2+), Hg(2+)). The database covers conformational hierarchies 280 systems wide relative energy range up to 4 eV (390 kJ/mol), summing total 45,892...
Reliable, quantitative predictions of the structure peptides based on their amino-acid sequence information are an ongoing challenge. We here explore energy landscapes two unsolvated 20-residue that result from a shift position one amino acid in otherwise same sequence. Our main goal is to assess performance current state-of-the-art density-functional theory for predicting such large and complex systems, where weak interactions as dispersion or hydrogen bonds play crucial role. For...
The vision of NFDI4Chem is the digitalisation all key steps in chemical research to support scientists their efforts collect, store, process, analyse, disclose and re-use data. Measures promote Open Science Research Data Management (RDM) agreement with FAIR data principles are fundamental aims serve chemistry community a holistic concept for access To this end, overarching objective development maintenance national infrastructure domain Germany, enable innovative easy use services novel...
You may now exchange rings! "Mixed helices" along a peptide sequence, in which rings of different sizes are held together by hydrogen bonds alternating directions (see picture), prove to be general folding principle homologous α-, β-, γ-, and δ-peptides.
Abstract The enormous developments of computer technologies allow the broad employment ab initio MO theory in foldamer research. In this review, we demonstrate efficiency and reliability methods for description helix formation oligomers ω ‐amino acids on basis representative examples. Thus, successfully accompanies research by confirmation interpretation experimental results stimulation future experiments. high predictive power opens way to novel structure classes with special properties....
Abstract We report the first NMR and X‐ray diffraction (XRD) structures of an unusual 13/11‐helix (alternating i, i+1 {NH−O=C} i+3 {C=O−H−N} H‐bonds) formed by a heteromeric 1 : sequence α‐ δ‐amino acids, demonstrate application this framework towards catalysis. Whilst intramolecular hydrogen bonds (IMHBs) are clear driver helix formation in system, we also observe apolar interaction between ethyl residue one acid cyclohexyl group next δ‐residue that seems to stabilize type over another. To...