Publikationen von Carsten Baldauf

Hu, X., K.S. Amin, M. Schneider, C. Lim, D. Salahub und 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 und 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 und 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 und 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 und 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 und 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 und 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 und 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).

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 und P.J. Hogg: Autoregulation of von Willebrand factor function by a disulfide bond switch. Science Advances 4 (2), 1477 (2018).

Klyne, J., A. Bouchet, S.-ichi Ishiuchi, M. Fujii, M. Schneider, C. Baldauf und 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 und J. Seo: The Structure of the Protonated Serine Octamer. Journal of the American Chemical Society 140 (24), 7554–7560 (2018).

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

Aponte-Santamaria, C.A., S. Lippok, J.J. Mittag, T. Obser, R. Schneppenheim, C. Baldauf, F. Gräter, U. Budde und 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 und M. Ceriotti: Mapping and classifying molecules from a high-throughput structural database. Journal of Cheminformatics 9, 6 (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 und P. Hinterdorfer: Mutual A domain interactions in the force sensing protein von Willebrand factor. Journal of Structural Biology 197 (1), 57–64 (2017).

Schneider, M., C. Masellis, T. Rizzo und 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 und C. Baldauf: About Underappreciated Yet Active Conformations of Thiourea Organocatalysts. Organic Letters 19 (16), 4199–4202 (2017).

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

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

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