Publications of Carsten Baldauf

Hu, X., K.S. Amin, M. Schneider, C. Lim, D. Salahub and C. Baldauf: System-Specific Parameter Optimization for Nonpolarizable and Polarizable Force Fields. Journal of Chemical Theory and Computation 20 (3), 1448–1464 (2024).

Lin, Q., H. Lan, C. Ma, R.T. Stendall, K. Shankland, R.A. Musgrave, P.N. Horton, C. Baldauf, H.-J. Hofmann, C.P. Butts, M.M. Müller and A.J.A. Cobb: 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).

Chakraborty, A., T. Brumme, S. Schmahl, H. Weiske, C. Baldauf and K.R. Asmis: Impact of anion polarizability on ion pairing in microhydrated salt clusters. Chemical Science 13 (44), 13187–13200 (2022).

Hu, X., 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).

Maksimov, D., 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).

Amin, K.S., X. Hu, D.R. Salahub, C. Baldauf, C. Lim and S. Noskov: Benchmarking polarizable and non-polarizable force fields for Ca²⁺-peptides against a comprehensive QM dataset. The Journal of Chemical Physics 153 (14), 144102 (2020).

Lokare, K.S., B. Braun‐Cula, C. Limberg, M. Jorewitz, J.T. Kelly, K.R. Asmis, S. Leach, C. Baldauf, I. Goikoetxea and J. Sauer: 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).

Lokare, K.S., B. Braun‐Cula, C. Limberg, M. Jorewitz, J.T. Kelly, K.R. Asmis, S. Leach, C. Baldauf, I. Goikoetxea and J. Sauer: Struktur und Reaktivität der Al‐O(H)‐Al‐Einheiten in Siloxidgerüstverbindungen – Modellstudien in Lösung und in Isolation. Angewandte Chemie 131 (3), 912–917 (2019).

Klyne, J., A. Bouchet, S.-ichi Ishiuchi, M. Fujii, M. Schneider, C. Baldauf and O. Dopfer: 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).

Scutelnic, V., M.A.S. Perez, M. Marianski, S. Warnke, A. Gregor, U. Rothlisberger, M.T. Bowers, C. Baldauf, G.von Helden, T.R. Rizzo and J. Seo: The Structure of the Protonated Serine Octamer. Journal of the American Chemical Society 140 (24), 7554–7560 (2018).

Butera, D., F. Passam, L. Ju, K.M. Cook, H. Woon, C. Aponte-Santamaría, E. Gardiner, A.K. Davis, D.A. Murphy, A. Bronowska, B.M. Luken, C. Baldauf, S. Jackson, R. Andrews, F. Gräter and P.J. Hogg: Autoregulation of von Willebrand factor function by a disulfide bond switch. Science Advances 4 (2), 1477 (2018).

Schneider, M., C. Masellis, T. Rizzo 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).

Supady, A., S. Hecht and C. Baldauf: About Underappreciated Yet Active Conformations of Thiourea Organocatalysts. Organic Letters 19 (16), 4199–4202 (2017).

Aponte-Santamaria, C.A., S. Lippok, J.J. Mittag, T. Obser, R. Schneppenheim, C. Baldauf, F. Gräter, U. Budde and J.O. Rädler: Mechano-Induced Unfolding of Von Willebrand Factor: A Clinical Example of Protein Destabilization. Biophysical Journal 112 (3, Suppl. 1), 2412-Pos B19 (2017).

De, S., F. Musil, T. Ingram, C. Baldauf and M. Ceriotti: Mapping and classifying molecules from a high-throughput structural database. Journal of Cheminformatics 9, 6 (2017).

Aponte-Santamaría, C., S. Lippok, J.J. Mittag, T. Obser, R. Schneppenheim, C. Baldauf, F. Gräter, U. Budde and J.O. Rädler: Mutation G1629E Increases von Willebrand Factor Cleavage via a Cooperative Destabilization Mechanism. Biophysical Journal 112 (1), 57–65 (2017).

Posch, S., C. Aponte-Santamaría, R. Schwarzl, A. Karner, M. Radtke, F. Gräter, T. Obser, G. König, M.A. Brehm, H.J. Gruber, R.R. Netz, C. Baldauf, R. Schneppenheim, R. Tampé and P. Hinterdorfer: Mutual A domain interactions in the force sensing protein von Willebrand factor. Journal of Structural Biology 197 (1), 57–64 (2017).

Marianski, M., 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).

Ropo, M., 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).

Struwe, W.B., C. Baldauf, J. Hofmann, P.M. Rudd and K. Pagel: Ion mobility separation of deprotonated oligosaccharide isomers – evidence for gas-phase charge migration. Chemical Communications 52 (83), 12353–12356 (2016).