Publications of Carsten Baldauf
All genres
Journal Article (45)
1.
Journal Article
20 (3), pp. 1448 - 1464 (2024)
System-Specific Parameter Optimization for Nonpolarizable and Polarizable Force Fields. Journal of Chemical Theory and Computation 2.
Journal Article
62 (36), e202305326 (2023)
Crystal Structure and NMR of an α,δ-Peptide Foldamer Helix Shows Side-Chains are Well Placed for Bifunctional Catalysis: Application as a Minimalist Aldolase Mimic. Angewandte Chemie International Edition 3.
Journal Article
13 (44), pp. 13187 - 13200 (2022)
Impact of anion polarizability on ion pairing in microhydrated salt clusters. Chemical Science 4.
Journal Article
9, 327 (2022)
Better force fields start with better data: A data set of cation dipeptide interactions. Scientific Data 5.
Journal Article
121 (3), e26369 (2021)
The conformational space of a flexible amino acid at metallic surfaces. International Journal of Quantum Chemistry 6.
Journal Article
153 (14), 144102 (2020)
Benchmarking polarizable and non-polarizable force fields for Ca2+-peptides against a comprehensive QM dataset. The Journal of Chemical Physics 7.
Journal Article
58 (3), pp. 902 - 906 (2019)
Structure and Reactivity of Al−O(H)−Al Moieties in Siloxide Frameworks: Solution and Gas‐Phase Model Studies. Angewandte Chemie International Edition 8.
Journal Article
131 (3), pp. 912 - 917 (2019)
Struktur und Reaktivität der Al‐O(H)‐Al‐Einheiten in Siloxidgerüstverbindungen – Modellstudien in Lösung und in Isolation. Angewandte Chemie 9.
Journal Article
20 (45), pp. 28452 - 28464 (2018)
Probing chirality recognition of protonated glutamic acid dimers by gas-phase vibrational spectroscopy and first-principles simulations. Physical Chemistry Chemical Physics 10.
Journal Article
140 (24), pp. 7554 - 7560 (2018)
The Structure of the Protonated Serine Octamer. Journal of the American Chemical Society 11.
Journal Article
4 (2), 1477 (2018)
Autoregulation of von Willebrand factor function by a disulfide bond switch. Science Advances 12.
Journal Article
121 (36), pp. 6838 - 6844 (2017)
Kinetically Trapped Liquid-State Conformers of a Sodiated Model Peptide Observed in the Gas Phase. The Journal of Physical Chemistry A 13.
Journal Article
19 (16), pp. 4199 - 4202 (2017)
About Underappreciated Yet Active Conformations of Thiourea Organocatalysts. Organic Letters 14.
Journal Article
112 (3, Suppl. 1), 2412-Pos B19, p. 490a - 490a (2017)
Mechano-Induced Unfolding of Von Willebrand Factor: A Clinical Example of Protein Destabilization. Biophysical Journal 15.
Journal Article
9, 6 (2017)
Mapping and classifying molecules from a high-throughput structural database. Journal of Cheminformatics 16.
Journal Article
112 (1), pp. 57 - 65 (2017)
Mutation G1629E Increases von Willebrand Factor Cleavage via a Cooperative Destabilization Mechanism. Biophysical Journal 17.
Journal Article
197 (1), pp. 57 - 64 (2017)
Mutual A domain interactions in the force sensing protein von Willebrand factor. Journal of Structural Biology 18.
Journal Article
12 (12), pp. 6157 - 6168 (2016)
Assessing the Accuracy of Across-the-Scale Methods for Predicting Carbohydrate Conformational Energies for the Examples of Glucose and α-Maltose. Journal of Chemical Theory and Computation 19.
Journal Article
6, 35772 (2016)
Trends for isolated amino acids and dipeptides: Conformation, divalent ion binding, and remarkable similarity of binding to calcium and lead. Scientific Reports 20.
Journal Article
52 (83), pp. 12353 - 12356 (2016)
Ion mobility separation of deprotonated oligosaccharide isomers – evidence for gas-phase charge migration. Chemical Communications