Publications of Carsten Baldauf

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

Lin, Q.; Lan, H.; Ma, C.; Stendall, R. T.; Shankland, K.; Musgrave, R. A.; Horton, P. N.; Baldauf, C.; Hofmann, H.-J.; Butts, C. P. et al.; Müller, M. M.; Cobb, A. J. A.: 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.; Brumme, T.; Schmahl, S.; Weiske, H.; Baldauf, C.; Asmis, K. R.: Impact of anion polarizability on ion pairing in microhydrated salt clusters. Chemical Science 13 (44), pp. 13187 - 13200 (2022)

Hu, X.; Lenz, M.-O.; Baldauf, C.: Better force fields start with better data: A data set of cation dipeptide interactions. Scientific Data 9, 327 (2022)

Maksimov, D.; Baldauf, C.; Rossi, M.: The conformational space of a flexible amino acid at metallic surfaces. International Journal of Quantum Chemistry 121 (3), e26369 (2021)

Amin, K. S.; Hu, X.; Salahub, D. R.; Baldauf, C.; Lim, C.; Noskov, S.: 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.; Braun‐Cula, B.; Limberg, C.; Jorewitz, M.; Kelly, J. T.; Asmis, K. R.; Leach, S.; Baldauf, C.; Goikoetxea, I.; Sauer, J.: Structure and Reactivity of Al−O(H)−Al Moieties in Siloxide Frameworks: Solution and Gas‐Phase Model Studies. Angewandte Chemie International Edition 58 (3), pp. 902 - 906 (2019)

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

Klyne, J.; Bouchet, A.; Ishiuchi, S.-i.; Fujii, M.; Schneider, M.; Baldauf, C.; Dopfer, O.: Probing chirality recognition of protonated glutamic acid dimers by gas-phase vibrational spectroscopy and first-principles simulations. Physical Chemistry Chemical Physics 20 (45), pp. 28452 - 28464 (2018)

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

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

Aponte-Santamaria, C. A.; Lippok, S.; Mittag, J. J.; Obser, T.; Schneppenheim, R.; Baldauf, C.; Gräter, F.; Budde, U.; Rädler, J. O.: Mechano-Induced Unfolding of Von Willebrand Factor: A Clinical Example of Protein Destabilization. Biophysical Journal 112 (3, Suppl. 1), 2412-Pos B19, p. 490a - 490a (2017)

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

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

Schneider, M.; Masellis, C.; Rizzo, T.; Baldauf, C.: Kinetically Trapped Liquid-State Conformers of a Sodiated Model Peptide Observed in the Gas Phase. The Journal of Physical Chemistry A 121 (36), pp. 6838 - 6844 (2017)

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

Chen, P.; Marianski, M.; Baldauf, C.: H-Bond Isomerization in Crystalline Cellulose III_I: Proton Hopping versus Hydroxyl Flip-Flop. ACS Macro Letters 5 (1), pp. 50 - 54 (2016)

Hoffmann, W.; Marianski, M.; Warnke, S.; Seo, J.; Baldauf, C.; Helden, G. v.; Pagel, K.: Assessing the stability of alanine-based helices by conformer-selective IR spectroscopy. Physical Chemistry Chemical Physics 18 (29), pp. 19950 - 19954 (2016)

Lippok, S.; Kolsek, K.; Löf, A.; Eggert, D.; Vanderlinden, W.; Müller, J. P.; König, G.; Obser, T.; Röhrs, K.; Schneppenheim, S. et al.; Budde, U.; Baldauf, C.; Aponte-Santamaría, C.; Gräter, F.; Schneppenheim, R.; Rädler, J. O.; Brehm, M.: Von Willebrand factor is dimerized by protein disulfide isomerase. Blood 127 (9), pp. 1183 - 1191 (2016)

Marianski, M.; Supady, A.; Ingram, T.; Schneider, M.; Baldauf, C.: 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), pp. 6157 - 6168 (2016)