Publications of Carsten Baldauf

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).

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).

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).

Ropo, M., M. Schneider, C. Baldauf and V. Blum: First-principles data set of 45,892 isolated and cation-coordinated conformers of 20 proteinogenic amino acids. Scientific Data 3, 160009 (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).

Voronina, L., A. Masson, M. Kamrath, F. Schubert, D. Clemmer, C. Baldauf and T. Rizzo: Conformations of Prolyl–Peptide Bonds in the Bradykinin 1–5 Fragment in Solution and in the Gas Phase. Journal of the American Chemical Society 138 (29), 9224–9233 (2016).

Aponte-Santamaría, C., V. Huck, S. Posch, A.K. Bronowska, S. Grässle, M.A. Brehm, T. Obser, R. Schneppenheim, P. Hinterdorfer, S.W. Schneider, C. Baldauf and F. Gräter: Force-Sensitive Autoinhibition of the von Willebrand Factor ls Mediated by Interdomain Interactions. Biophysical Journal 108 (9), 2312–2321 (2015).

Baldauf, C. and M. Rossi: Going clean: structure and dynamics of peptides in the gas phase and paths to solvation. Journal of Physics: Condensed Matter 27 (49), 493002 (2015).

Brehm, M.A., S. Lippok, K. Kolšek, D. Eggert, T. Obser, R. Schneppenheim, F. Gaeter, C. Baldauf and J. Rädler: Role of protein disulfide isomerase pdi in von Willebrand factor dimerization. Journal of Thrombosis and Haemostasis 13 (S2), OR335 (2015).

Hogg, P., D. Butera, R. Andrews, E. Gardiner, A. Davis, D. Murphy, R. Baker, J. Thom, V. Chen, B. Luken, J. Wong, C. Aponte-Santamaria, A. Bronowska, C. Baldauf and F. Graeter: The von Willebrand factor A2 domain disulfide bond exists in oxidized and reduced states in the circulation and regulates function. Journal of Thrombosis and Haemostasis 13 (S2), PO669-TUE (2015).

Mortier, J., E.K. Nyakatura, O. Reimann, S. Huhmann, J.O. Daldrop, C. Baldauf, G. Wolber, M.S. Miettinen and B. Koksch: Coiled-Coils in Phage Display Screening: Insight into Exceptional Selectivity Provided by Molecular Dynamics. Journal of Chemical Information and Modeling 55 (3), 495–500 (2015).

Santamaría, C.A.A., V. Huck, S. Posch, A.K. Bronowska, S. Grässle, M.A. Brehm, T. Obser, R. Schneppenheim, P. Hinterdorfer, S.W. Schneider, C. Baldauf and F. Gräter: Mechanosensitive Von Willebrand Factor Protein-Protein Interactions Regulate Hemostasis. Biophysical Journal 108 (2, Suppl. 1), 505A–505A (2015).

Schubert, F., K. Pagel, M. Rossi, S. Warnke, M. Salwiczek, B. Koksch, G.von Helden, V. Blum, C. Baldauf and M. Scheffler: Native like helices in a specially designed β peptide in the gas phase. Physical Chemistry Chemical Physics 17 (7), 5376–5385 (2015).

Schubert, F., M. Rossi, C. Baldauf, K. Pagel, S. Warnke, G.von Helden, F. Filsinger, P. Kupser, G. Meijer, M. Salwiczek, B. Koksch, M. Scheffler and V. Blum: Exploring the conformational preferences of 20-residue peptides in isolation: Ac-Ala₁₉-Lys + H⁺ vs. Ac-Lys-Ala₁₉ + H⁺ and the current reach of DFT. Physical Chemistry Chemical Physics 17 (11), 7373–7385 (2015).

Supady, A., V. Blum and C. Baldauf: First-Principles Molecular Structure Search with a Genetic Algorithm. Journal of Chemical Information and Modeling 55 (11), 2338–2348 (2015).

Brehm, M.A., V. Huck, C. Aponte-Santamaría, T. Obser, S. Grässle, F. Oyen, U. Budde, S. Schneppenheim, C. Baldauf, F. Gräter, S.W. Schneider and R. Schneppenheim: von Willebrand disease type 2A phenotypes IIC, IID and IIE: A day in the life of shear-stressed mutant von Willebrand factor. Thrombosis and Haemostasis 112 (1), 96–108 (2014).

Grässle, S., V. Huck, K.I. Pappelbaum, C. Gorzelanny, C. Aponte-Santamaría, C. Baldauf, F. Gräter, R. Schneppenheim, T. Obser and S.W. Schneider: von Willebrand Factor Directly Interacts With DNA From Neutrophil Extracellular Traps. Arteriosclerosis, Thrombosis, and Vascular Biology: an Official Journal of the American Heart Association 34 (7), 1382–1389 (2014).

Nyakatura, E.K., R.R. Araghi, J. Mortier, S. Wieczorek, C. Baldauf, G. Wolber and B. Koksch: An Unusual Interstrand H-Bond Stabilizes the Heteroassembly of Helical αβγ-Chimeras with Natural Peptides. ACS Chemical Biology 9 (3), 613–616 (2014).

Nyakatura, E.K., J. Mortier, V.S. Radtke, S. Wieczorek, R.R. Araghi, C. Baldauf, G. Wolber and B. Koksch: β- and γ-Amino Acids at α-Helical Interfaces: Toward the Formation of Highly Stable Foldameric Coiled Coils. ACS Medicinal Chemistry Letters 5 (12), 1300–1303 (2014).

Warnke, S., C. Baldauf, M.T. Bowers, K. Pagel and G.von Helden: Photodissociation of Conformer-Selected Ubiquitin Ions Reveals Site-Specific Cis/Trans Isomerization of Proline Peptide Bonds. Journal of the American Chemical Society 136 (29), 10308–10314 (2014).