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Angewandte Chemie (International ed. in English), ISSN 0044-8249, 08/2019, Volume 131, Issue 41, pp. 14710 - 14714
Replacing the central cobalt ion of vitamin B12 by other metals has been a long-held aspiration within the B12-field. Herein, we describe the synthesis from... 
Spectroscopy | Nuclear magnetic resonance--NMR | Crystals | Vitamin B12 | Cobalt | Crystallography | Zinc | Cyanocobalamin | Heavy metals | Single crystals | Triplet state | Acids | Crystal structure | Atomic energy levels
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 10/2019, Volume 59, Issue 10, pp. 4209 - 4219
Hydration is one of the key players in the protein–ligand binding process. It not only influences the binding process per se, but also the drug's absorption,... 
Binding | Thermodynamics | Organic chemistry | Solvation | Hydration | Heterocyclic compounds | Energy value | Stacking | Aromatic compounds | Benzene | Vapor phases | Free energy
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 07/2019, Volume 58, Issue 31, pp. 10756 - 10760
The B12 cofactors instill a natural curiosity regarding the primordial selection and evolution of their corrin ligand. Surprisingly, this important natural... 
synthetic biology | cobalt | vitamins | cobalamins | X-ray structures | Transition metal compounds | Catalysis | Organic chemistry | Transition metals | Acids | Ligands | Biosynthesis | Cobalt compounds | Cobalt | Redesign | Cofactors | Crystal structure | Communications | Communication
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 11/2017, Volume 23, Issue 66, pp. 16773 - 16781
The reaction of Ca(CO3) with H3BO3 in oleum (20 % SO3) yielded colorless single‐crystals of CaB2S4O16 (monoclinic, P21/c, a=5.5188(2), b=15.1288(6),... 
crystal structure | borosulfate | vibrational spectroscopy | calcium | DFT | FREQUENCIES | INITIO HARTREE-FOCK | ALKALI | AB-INITIO | CHEMISTRY | CRYSTAL-STRUCTURES | CHEMISTRY, MULTIDISCIPLINARY | Surface active agents | Structure | Analysis | Crystals | Single crystals | Calcium | Beta rays | Analogue | Cations | Topology | Charge distribution | Crystal structure | Structural analysis
Journal Article
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, ISSN 1549-9618, 11/2019, Volume 15, Issue 11, pp. 5872 - 5882
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 11/2017, Volume 23, Issue 66, p. n/a
CaB2S4O16 is a rare example of a borosulfate with a layer‐like arrangement of the anionic substructure and moreover reveals a new structure type with... 
crystal structure | borosulfate | vibrational spectroscopy | calcium | DFT | Single crystals | Spectroscopy | Diffraction | Analogue | Topology | Powder | Sulfuric acid | Crystal structure
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 05/2015, Volume 54, Issue 21, pp. 6070 - 6070
Journal Article
Inorganic Chemistry, ISSN 0020-1669, 11/2017, Volume 56, Issue 22, p. 14291
Journal Article
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, ISSN 1549-9618, 10/2019, Volume 15, Issue 10, pp. 5716 - 5726
We use state-of-the-art NMR experiments to measure apparent pK(a) values in the native protein environment and employ a cutting-edge combination of enhanced... 
PK(A) VALUES | ALPHA-HELIX | PROTEIN | MODELS | CHEMICAL-SHIFTS | EXPLICIT-SOLVENT | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CONSTANT-PH | CONFORMATION | MOLECULAR-DYNAMICS SIMULATIONS | PREDICTION | Residues | Dynamic tests | Nuclear magnetic resonance--NMR | Simulation | Computer simulation | Molecular dynamics | Protonation | Helices | Pollen | Tautomers
Journal Article
CURRENT PROTEIN & PEPTIDE SCIENCE, ISSN 1389-2037, 2017, Volume 18, Issue 9, pp. 905 - 913
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 05/2018, Volume 58, Issue 5, p. 982
Macrocycles are of considerable interest as highly specific drug candidates, yet they challenge standard conformer generators with their large number of... 
Thermodynamics | Nuclear magnetic resonance--NMR | Peptides | Computer simulation | Molecular dynamics | Molecular chemistry | Clustering | Sampling | Crystallography | Free energy | Molecular chains
Journal Article
Journal of Molecular Recognition, ISSN 0952-3499, 10/2018, Volume 31, Issue 10, pp. e2727 - n/a
Journal Article
European Journal of Inorganic Chemistry, ISSN 1434-1948, 09/2017, Volume 2017, Issue 34, pp. 3980 - 3980
Invited for the cover of this issue is the international collaboration of the Huppertz and Liedl groups (Leopold‐Franzenss‐Universität, Innsbruck, Austria)... 
Structure | Crystals | Silver | Synthesis | Crystal structure | Structural analysis
Journal Article
Current Protein and Peptide Science, ISSN 1389-2037, 07/2016, Volume 18, Issue 2, pp. 1 - 9
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 11/2015, Volume 55, Issue 11, p. 2315
  Biopharmaceuticals hold great promise for the future of drug discovery. Nevertheless, rational drug design strategies are mainly focused on the discovery of... 
Proteins | Peptides | Bioinformatics | Pharmaceuticals
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 06/2016, Volume 56, Issue 6, p. 1228
  Protease substrate profiling has nowadays almost become a routine task for experimentalists, and the knowledge on protease peptide substrates is easily... 
Antiretroviral drugs | Molecules | Peptides | Proteases | Amino acids | Data bases
Journal Article
Angewandte Chemie, ISSN 0044-8249, 07/2019, Volume 131, Issue 31, pp. 10869 - 10873
Die B12‐Cofaktoren erzeugen eine natürliche Neugier bezüglich der ursprünglichen Selektion und Evolution ihres Corrin‐Liganden. Bisher entzog sich dieser... 
Cobalamine | Vitamine | Cobalt | Röntgenkristallstruktur | Synthetische Biologie | Organic chemistry | Vitamin B12 | Cyanocobalamin
Journal Article
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 03/2015, Volume 55, Issue 3, p. 483
  Nonadditivity in protein-ligand affinity data represents highly instructive structure-activity relationship (SAR) features that indicate structural changes... 
Proteins | Data analysis | Uncertainty | Ligands
Journal Article
Frontiers in pharmacology, ISSN 1663-9812, 2017, Volume 8, p. 552
Dark chemical matter compounds are small molecules that have been recently identified as highly potent and selective hits. For this reason, they constitute a... 
Journal Article
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