Search Results - "Kast, Stefan M."

Dissecting the Molecular Origin of g‑Tensor Heterogeneity and Strain in Nitroxide Radicals in Water: Electron Paramagnetic Resonance Experiment versus Theory by Tran, Van Anh, Teucher, Markus, Galazzo, Laura, Sharma, Bikramjit, Pongratz, Tim, Kast, Stefan M., Marx, Dominik, Bordignon, Enrica, Schnegg, Alexander, Neese, Frank

“…Nitroxides are common EPR sensors of microenvironmental properties such as polarity, numbers of H-bonds, pH, and so forth. Their solvation in an aqueous…”
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Signatures of Solvation Thermodynamics in Spectra of Intermolecular Vibrations by Persson, Rasmus A. X, Pattni, Viren, Singh, Anurag, Kast, Stefan M, Heyden, Matthias

“…This study explores the thermodynamic and vibrational properties of water in the three-dimensional environment of solvated ions and small molecules using…”
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Toward Extreme Biophysics: Deciphering the Infrared Response of Biomolecular Solutions at High Pressures by Imoto, Sho, Kibies, Patrick, Rosin, Christopher, Winter, Roland, Kast, Stefan M., Marx, Dominik

“…Biophysics under extreme conditions is the fundamental platform for scrutinizing life in unusual habitats, such as those in the deep sea or continental…”
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Solvation Effects on Chemical Shifts by Embedded Cluster Integral Equation Theory by Frach, Roland, Kast, Stefan M

“…The accurate computational prediction of nuclear magnetic resonance (NMR) parameters like chemical shifts represents a challenge if the species studied is…”
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SAMPL7 physical property prediction from EC-RISM theory by Tielker, Nicolas, Güssregen, Stefan, Kast, Stefan M.

“…Inspired by the successful application of the embedded cluster reference interaction site model (EC-RISM), a combination of quantum–mechanical calculations…”
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The SAMPL6 challenge on predicting octanol–water partition coefficients from EC-RISM theory by Tielker, Nicolas, Tomazic, Daniel, Eberlein, Lukas, Güssregen, Stefan, Kast, Stefan M.

“…Results are reported for octanol–water partition coefficients (log P ) of the neutral states of drug-like molecules provided during the SAMPL6 (Statistical…”
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Drugging the catalytically inactive state of RET kinase in RET-rearranged tumors by Plenker, Dennis, Riedel, Maximilian, Brägelmann, Johannes, Dammert, Marcel A, Chauhan, Rakhee, Knowles, Phillip P, Lorenz, Carina, Keul, Marina, Bührmann, Mike, Pagel, Oliver, Tischler, Verena, Scheel, Andreas H, Schütte, Daniel, Song, Yanrui, Stark, Justina, Mrugalla, Florian, Alber, Yannic, Richters, André, Engel, Julian, Leenders, Frauke, Heuckmann, Johannes M, Wolf, Jürgen, Diebold, Joachim, Pall, Georg, Peifer, Martin, Aerts, Maarten, Gevaert, Kris, Zahedi, René P, Buettner, Reinhard, Shokat, Kevan M, McDonald, Neil Q, Kast, Stefan M, Gautschi, Oliver, Thomas, Roman K, Sos, Martin L

“…Oncogenic fusion events have been identified in a broad range of tumors. Among them, rearrangements represent distinct and potentially druggable targets that…”
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The Chemical Shift Baseline for High-Pressure NMR Spectra of Proteins by Frach, Roland, Kibies, Patrick, Böttcher, Saraphina, Pongratz, Tim, Strohfeldt, Steven, Kurrmann, Simon, Koehler, Joerg, Hofmann, Martin, Kremer, Werner, Kalbitzer, Hans Robert, Reiser, Oliver, Horinek, Dominik, Kast, Stefan M.

“…High‐pressure (HP) NMR spectroscopy is an important method for detecting rare functional states of proteins by analyzing the pressure response of chemical…”
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Asymmetric Interplay Between K+ and Blocker and Atomistic Parameters From Physiological Experiments Quantify K+ Channel Blocker Release by Gabriel, Tobias S., Hansen, Ulf-Peter, Urban, Martin, Drexler, Nils, Winterstein, Tobias, Rauh, Oliver, Thiel, Gerhard, Kast, Stefan M., Schroeder, Indra

“…Modulating the activity of ion channels by blockers yields information on both the mode of drug action and on the biophysics of ion transport. Here we…”
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The SAMPL6 challenge on predicting aqueous pKa values from EC-RISM theory by Tielker, Nicolas, Eberlein, Lukas, Güssregen, Stefan, Kast, Stefan M.

“…The “embedded cluster reference interaction site model” (EC-RISM) integral equation theory is applied to the problem of predicting aqueous p K a values for…”
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Investigations Into Chemically Stabilized Four-Letter DNA for DNA-Encoded Chemistry by Potowski, Marco, Kunig, Verena B. K., Eberlein, Lukas, Škopić, Mateja Klika, Vakalopoulos, Alexandros, Kast, Stefan M., Brunschweiger, Andreas

“…DNA-encoded libraries are a prime technology for target-based small molecule screening. Native DNA used as genetic compound barcode is chemically vulnerable…”
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Mimicking biopolymers on a molecular scale: nano(bio)technology based on engineered proteins by Grunwald, Ingo, Rischka, Klaus, Kast, Stefan M, Scheibel, Thomas, Bargel, Hendrik

“…Proteins are ubiquitous biopolymers that adopt distinct three-dimensional structures and fulfil a multitude of elementary functions in organisms. Recent…”
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Overcoming EGFRG724S-mediated osimertinib resistance through unique binding characteristics of second-generation EGFR inhibitors by Fassunke, Jana, Müller, Fabienne, Keul, Marina, Michels, Sebastian, Dammert, Marcel A., Schmitt, Anna, Plenker, Dennis, Lategahn, Jonas, Heydt, Carina, Brägelmann, Johannes, Tumbrink, Hannah L., Alber, Yannic, Klein, Sebastian, Heimsoeth, Alena, Dahmen, Ilona, Fischer, Rieke N., Scheffler, Matthias, Ihle, Michaela A., Priesner, Vanessa, Scheel, Andreas H., Wagener, Svenja, Kron, Anna, Frank, Konrad, Garbert, Katia, Persigehl, Thorsten, Püsken, Michael, Haneder, Stefan, Schaaf, Bernhard, Rodermann, Ernst, Engel-Riedel, Walburga, Felip, Enriqueta, Smit, Egbert F., Merkelbach-Bruse, Sabine, Reinhardt, H. Christian, Kast, Stefan M., Wolf, Jürgen, Rauh, Daniel, Büttner, Reinhard, Sos, Martin L.

“…The emergence of acquired resistance against targeted drugs remains a major clinical challenge in lung adenocarcinoma patients. In a subgroup of these patients…”
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Enhancement of the Wolf Damped Coulomb Potential:  Static, Dynamic, and Dielectric Properties of Liquid Water from Molecular Simulation by Zahn, Dirk, Schilling, Bernd, Kast, Stefan M

“…The recently introduced damped Coulomb potential [Wolf, D.; Keblinski, P.; Phillpot, S. R.; Eggebrecht, J. J. Chem. Phys. 1999, 110, 8254] is analyzed and…”
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The proapoptotic influenza A virus protein PB1-F2 forms a nonselective ion channel by Henkel, Michael, Mitzner, David, Henklein, Peter, Meyer-Almes, Franz-Josef, Moroni, Anna, Difrancesco, Mattia L, Henkes, Leonhard M, Kreim, Michael, Kast, Stefan M, Schubert, Ulrich, Thiel, Gerhard

“…PB1-F2 is a proapoptotic influenza A virus protein of approximately 90 amino acids in length that is located in the nucleus, cytosol and in the mitochondria…”
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Chlorella virus ATCV-1 encodes a functional potassium channel of 82 amino acids by Gazzarrini, Sabrina, Kang, Ming, Abenavoli, Alessandra, Romani, Giulia, Olivari, Claudio, Gaslini, Daniele, Ferrara, Giuseppina, van Etten, James L, Kreim, Michael, Kast, Stefan M, Thiel, Gerhard, Moroni, Anna

“…Chlorella virus PBCV-1 (Paramecium bursaria chlorella virus-1) encodes the smallest protein (94 amino acids, named Kcv) previously known to form a functional…”
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Binary Phases of Aliphatic N-Oxides and Water:  Force Field Development and Molecular Dynamics Simulation by Kast, Kristine M, Brickmann, Jürgen, Kast, Stefan M, Berry, R. Stephen

“…Aliphatic N-oxides as cosolvents with water play an important role in stabilizing and destabilizing the structure of biopolymers such as cellulose and…”
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Evaluation of log P, pK a , and log D predictions from the SAMPL7 blind challenge by Bergazin, Teresa Danielle, Tielker, Nicolas, Zhang, Yingying, Mao, Junjun, Gunner, M R, Francisco, Karol, Ballatore, Carlo, Kast, Stefan M, Mobley, David L

“…The Statistical Assessment of Modeling of Proteins and Ligands (SAMPL) challenges focuses the computational modeling community on areas in need of improvement…”
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Chemically Stabilized DNA Barcodes for DNA‐Encoded Chemistry by Potowski, Marco, Kunig, Verena B. K., Eberlein, Lukas, Vakalopoulos, Alexandros, Kast, Stefan M., Brunschweiger, Andreas

“…DNA‐encoded compound libraries are a widely used small molecule screening technology. One important aim in library design is the coverage of chemical space…”
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The SAMPL6 challenge on predicting aqueous pK a values from EC-RISM theory by Tielker, Nicolas, Eberlein, Lukas, Güssregen, Stefan, Kast, Stefan M

“…The "embedded cluster reference interaction site model" (EC-RISM) integral equation theory is applied to the problem of predicting aqueous pK values for…”
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