Publications of Carsten Baldauf

Journal Article (41)

2022
Journal Article
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).
2021
Journal Article
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).
2020
Journal Article
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).
2019
Journal Article
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).
2018
Journal Article
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).
Journal Article
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).
Journal Article
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).
2017
Journal Article
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).
Journal Article
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).
Journal Article
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).
Journal Article
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).
Journal Article
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).
Journal Article
Supady, A., S. Hecht and C. Baldauf: About Underappreciated Yet Active Conformations of Thiourea Organocatalysts. Organic Letters 19 (16), 4199–4202 (2017).
2016
Journal Article
Chen, P., M. Marianski and C. Baldauf: H-Bond Isomerization in Crystalline Cellulose IIII: Proton Hopping versus Hydroxyl Flip-Flop. ACS Macro Letters 5 (1), 50–54 (2016).
Journal Article
Hoffmann, W., M. Marianski, S. Warnke, J. Seo, C. Baldauf, G.von Helden and K. Pagel: Assessing the stability of alanine-based helices by conformer-selective IR spectroscopy. Physical Chemistry Chemical Physics 18 (29), 19950–19954 (2016).
Journal Article
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 and M. Brehm: Von Willebrand factor is dimerized by protein disulfide isomerase. Blood 127 (9), 1183–1191 (2016).
Journal Article
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).
Journal Article
Pecina, A., R. Meier, J. Fanfrlík, J. Řezáč, P. Hobza and C. Baldauf: The SQM/COSMO filter: reliable native pose identification based on the quantum-mechanical description of protein–ligand interactions and implicit COSMO solvation. Chemical Communications 52 (16), 3312–3315 (2016).
Journal Article
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: Single molecule force spectroscopy data and BD- and MD simulations on the blood protein von Willebrand factor. Data in Brief 8, 1080–1087 (2016).
Journal Article
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).
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