Publications of Carsten Baldauf
All genres
Journal Article (45)
Journal Article
X. Hu, , M. Schneider, , and C. Baldauf: System-Specific Parameter Optimization for Nonpolarizable and Polarizable Force Fields. Journal of Chemical Theory and Computation 20 (3), 1448–1464 (2024).
Journal Article
, , , , , , , C. Baldauf, , , and : 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 62 (36), e202305326 (2023).
Journal Article
, , , , C. Baldauf and : Impact of anion polarizability on ion pairing in microhydrated salt clusters. Chemical Science 13 (44), 13187–13200 (2022).
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X. Hu, M.-O. Lenz and C. Baldauf: Better force fields start with better data: A data set of cation dipeptide interactions. Scientific Data 9, 327 (2022).
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D. Maksimov, C. Baldauf and M. Rossi: The conformational space of a flexible amino acid at metallic surfaces. International Journal of Quantum Chemistry 121 (3), e26369 (2021).
Journal Article
, X. Hu, , C. Baldauf, and : Benchmarking polarizable and non-polarizable force fields for Ca2+-peptides against a comprehensive QM dataset. The Journal of Chemical Physics 153 (14), 144102 (2020).
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, , , , , K.R. Asmis, , C. Baldauf, and : Structure and Reactivity of Al−O(H)−Al Moieties in Siloxide Frameworks: Solution and Gas‐Phase Model Studies. Angewandte Chemie International Edition 58 (3), 902–906 (2019).
Journal Article
, , , , , , , C. Baldauf, and : Struktur und Reaktivität der Al‐O(H)‐Al‐Einheiten in Siloxidgerüstverbindungen – Modellstudien in Lösung und in Isolation. Angewandte Chemie 131 (3), 912–917 (2019).
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, , , , M. Schneider, C. Baldauf and : Probing chirality recognition of protonated glutamic acid dimers by gas-phase vibrational spectroscopy and first-principles simulations. Physical Chemistry Chemical Physics 20 (45), 28452–28464 (2018).
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, , M. Marianski, S. Warnke, , , , C. Baldauf, G.von Helden, and J. Seo: The Structure of the Protonated Serine Octamer. Journal of the American Chemical Society 140 (24), 7554–7560 (2018).
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, , , , , , , , , , , C. Baldauf, , , and : Autoregulation of von Willebrand factor function by a disulfide bond switch. Science Advances 4 (2), 1477 (2018).
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M. Schneider, , and C. Baldauf: Kinetically Trapped Liquid-State Conformers of a Sodiated Model Peptide Observed in the Gas Phase. The Journal of Physical Chemistry A 121 (36), 6838–6844 (2017).
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A. Supady, and C. Baldauf: About Underappreciated Yet Active Conformations of Thiourea Organocatalysts. Organic Letters 19 (16), 4199–4202 (2017).
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, , , , , C. Baldauf, , and : Mechano-Induced Unfolding of Von Willebrand Factor: A Clinical Example of Protein Destabilization. Biophysical Journal 112 (3, Suppl. 1), 2412-Pos B19 (2017).
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, , T. Ingram, C. Baldauf and : Mapping and classifying molecules from a high-throughput structural database. Journal of Cheminformatics 9, 6 (2017).
Journal Article
, , , , , C. Baldauf, , and : Mutation G1629E Increases von Willebrand Factor Cleavage via a Cooperative Destabilization Mechanism. Biophysical Journal 112 (1), 57–65 (2017).
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, , , , , , , , , , , C. Baldauf, , and : Mutual A domain interactions in the force sensing protein von Willebrand factor. Journal of Structural Biology 197 (1), 57–64 (2017).
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M. Marianski, A. Supady, T. Ingram, M. Schneider and C. Baldauf: 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 12 (12), 6157–6168 (2016).
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M. Ropo, V. Blum and C. Baldauf: Trends for isolated amino acids and dipeptides: Conformation, divalent ion binding, and remarkable similarity of binding to calcium and lead. Scientific Reports 6, 35772 (2016).
Journal Article
, C. Baldauf, J. Hofmann, and K. Pagel: Ion mobility separation of deprotonated oligosaccharide isomers – evidence for gas-phase charge migration. Chemical Communications 52 (83), 12353–12356 (2016).