Search Results - "Baldauf, Carsten"

Going clean: structure and dynamics of peptides in the gas phase and paths to solvation by Baldauf, Carsten, Rossi, Mariana

“…The gas phase is an artificial environment for biomolecules that has gained much attention both experimentally and theoretically due to its unique…”
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Photodissociation of Conformer-Selected Ubiquitin Ions Reveals Site-Specific Cis/Trans Isomerization of Proline Peptide Bonds by Warnke, Stephan, Baldauf, Carsten, Bowers, Michael T, Pagel, Kevin, von Helden, Gert

“…Ultraviolet photodissociation (UVPD) of gas-phase proteins has attracted increased attention in recent years. This growing interest is largely based on the…”
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The Structure of the Protonated Serine Octamer by Scutelnic, Valeriu, Perez, Marta A. S, Marianski, Mateusz, Warnke, Stephan, Gregor, Aurelien, Rothlisberger, Ursula, Bowers, Michael T, Baldauf, Carsten, von Helden, Gert, Rizzo, Thomas R, Seo, Jongcheol

“…The amino acid serine has long been known to form a protonated “magic-number” cluster containing eight monomer units that shows an unusually high abundance in…”
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Better force fields start with better data: A data set of cation dipeptide interactions by Hu, Xiaojuan, Lenz-Himmer, Maja-Olivia, Baldauf, Carsten

“…We present a data set from a first-principles study of amino-methylated and acetylated (capped) dipeptides of the 20 proteinogenic amino acids – including…”
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Mapping and classifying molecules from a high-throughput structural database by De, Sandip, Musil, Felix, Ingram, Teresa, Baldauf, Carsten, Ceriotti, Michele

“…High-throughput computational materials design promises to greatly accelerate the process of discovering new materials and compounds, and of optimizing their…”
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von Willebrand factor is dimerized by protein disulfide isomerase by Lippok, Svenja, Kolšek, Katra, Löf, Achim, Eggert, Dennis, Vanderlinden, Willem, Müller, Jochen P., König, Gesa, Obser, Tobias, Röhrs, Karoline, Schneppenheim, Sonja, Budde, Ulrich, Baldauf, Carsten, Aponte-Santamaría, Camilo, Gräter, Frauke, Schneppenheim, Reinhard, Rädler, Joachim O., Brehm, Maria A.

“…Multimeric von Willebrand factor (VWF) is essential for primary hemostasis. The biosynthesis of VWF high-molecular-weight multimers requires spatial separation…”
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How Cations Change Peptide Structure by Baldauf, Carsten, Pagel, Kevin, Warnke, Stephan, von Helden, Gert, Koksch, Beate, Blum, Volker, Scheffler, Matthias

“…Specific interactions between cations and proteins have a strong impact on peptide and protein structure. Herein, we shed light on the nature of the underlying…”
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H‑Bond Isomerization in Crystalline Cellulose IIII: Proton Hopping versus Hydroxyl Flip-Flop by Chen, Pan, Marianski, Mateusz, Baldauf, Carsten

“…Based on density-functional theory calculations, we discuss three forms of cellulose IIII that are characterized by different intersheet H-bonding patterns…”
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A novel calcium-binding site of von Willebrand factor A2 domain regulates its cleavage by ADAMTS13 by Zhou, Minyun, Dong, Xianchi, Baldauf, Carsten, Chen, Hua, Zhou, Yanfeng, Springer, Timothy A., Luo, Xinping, Zhong, Chen, Gräter, Frauke, Ding, Jianping

“…The proteolysis of VWF by ADAMTS13 is an essential step in the regulation of its hemostatic and thrombogenic potential. The cleavage occurs at strand β4 in the…”
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von Willebrand disease type 2A phenotypes IIC, IID and IIE: A day in the life of shear-stressed mutant von Willebrand factor by Brehm, M A, Huck, V, Aponte-Santamaría, C, Obser, T, Grässle, S, Oyen, F, Budde, U, Schneppenheim, S, Baldauf, C, Gräter, F, Schneider, S W, Schneppenheim, R

“…The bleeding disorder von Willebrand disease (VWD) is caused by mutations of von Willebrand factor (VWF), a multimeric glycoprotein essential for…”
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β/γ Motif to Mimic α-Helical Turns in Proteins by Rezaei Araghi, Raheleh, Jäckel, Christian, Cölfen, Helmut, Salwiczek, Mario, Völkel, Antje, Wagner, Sara C, Wieczorek, Sebastian, Baldauf, Carsten, Koksch, Beate

“…The combination of the properties of β‐ and γ‐amino acids produce extended artificial fragments that recreate the properties of a natural α‐helix. The…”
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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 by Schubert, Franziska, Rossi, Mariana, Baldauf, Carsten, Pagel, Kevin, Warnke, Stephan, von Helden, Gert, Filsinger, Frank, Kupser, Peter, Meijer, Gerard, Salwiczek, Mario, Koksch, Beate, Scheffler, Matthias, Blum, Volker

“…Reliable, quantitative predictions of the structure of peptides based on their amino-acid sequence information are an ongoing challenge. We here explore the…”
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Amide-to-Ester Substitution in Coiled Coils: The Effect of Removing Hydrogen Bonds on Protein Structure by Scheike, Jessica A, Baldauf, Carsten, Spengler, Jan, Albericio, Fernando, Pisabarro, M. Teresa, Koksch, Beate

“…The latest twist: The effect of backbone H‐bonding on the stability of proteins was studied by experimental techniques and molecular dynamics simulation. The…”
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NFDI4Chem - Towards a National Research Data Infrastructure for Chemistry in Germany by Steinbeck, Christoph, Koepler, Oliver, Bach, Felix, Herres-Pawlis, Sonja, Jung, Nicole, Liermann, Johannes, Neumann, Steffen, Razum, Matthias, Baldauf, Carsten, Biedermann, Frank, Bocklitz, Thomas, Boehm, Franziska, Broda, Frank, Czodrowski, Paul, Engel, Thomas, Hicks, Martin, Kast, Stefan, Kettner, Carsten, Koch, Wolfram, Lanza, Giacomo, Link, Andreas, Mata, Ricardo, Nagel, Wolfgang, Porzel, Andrea, Schlörer, Nils, Schulze, Tobias, Weinig, Hans-Georg, Wenzel, Wolfgang, Wessjohann, Ludger, Wulle, Stefan

“…The vision of NFDI4Chem is the digitalisation of all key steps in chemical research to support scientists in their efforts to collect, store, process, analyse,…”
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First-Principles Molecular Structure Search with a Genetic Algorithm by Supady, Adriana, Blum, Volker, Baldauf, Carsten

“…The identification of low-energy conformers for a given molecule is a fundamental problem in computational chemistry and cheminformatics. We assess here a…”
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Single molecule force spectroscopy data and BD- and MD simulations on the blood protein von Willebrand factor by Posch, Sandra, Aponte-Santamaría, Camilo, Schwarzl, Richard, Karner, Andreas, Radtke, Matthias, Gräter, Frauke, Obser, Tobias, König, Gesa, Brehm, Maria A., Gruber, Hermann J., Netz, Roland R., Baldauf, Carsten, Schneppenheim, Reinhard, Tampé, Robert, Hinterdorfer, Peter

“…We here give information for a deeper understanding of single molecule force spectroscopy (SMFS) data through the example of the blood protein von Willebrand…”
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Assessing the Accuracy of Across-the-Scale Methods for Predicting Carbohydrate Conformational Energies for the Examples of Glucose and α‑Maltose by Marianski, Mateusz, Supady, Adriana, Ingram, Teresa, Schneider, Markus, Baldauf, Carsten

“…A big hurdle when entering the field of carbohydrate research stems from the complications in the analytical and computational treatment. In effect, this…”
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About Underappreciated Yet Active Conformations of Thiourea Organocatalysts by Supady, Adriana, Hecht, Stefan, Baldauf, Carsten

“…Conformational dynamics can define the function of organocatalysts. While the accepted mechanism of Schreiner’s catalyst features a double hydrogen bond to the…”
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The conformational space of a flexible amino acid at metallic surfaces by Maksimov, Dmitrii, Baldauf, Carsten, Rossi, Mariana

“…In interfaces between inorganic and biological materials relevant for technological applications, the general challenge of structure determination is…”
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Cover Image, Volume 121, Issue 3 by Maksimov, Dmitrii, Baldauf, Carsten, Rossi, Mariana

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