Sensitive protein alignments at tree-of-life scale using DIAMOND von Buchfink, Benjamin, Reuter, Klaus, Drost, Hajk-Georg

Volltext

Synthesis of 5-hydroxyectoine from ectoine: crystal structure of the non-heme iron(II) and 2-oxoglutarate-dependent dioxygenase EctD von Reuter, Klaus, Pittelkow, Marco, Bursy, Jan, Heine, Andreas, Craan, Tobias, Bremer, Erhard

Volltext

Crystallographic Fragment Screening on the Shigella Type III Secretion System Chaperone IpgC von Gárdonyi, Marina, Hasewinkel, Christian, Wallbaum, Johanna, Wollenhaupt, Jan, Weiss, Manfred S, Klebe, Gerhard, Reuter, Klaus, Heine, Andreas

Volltext

Soaking suggests "alternative facts": Only co-crystallization discloses major ligand-induced interface rearrangements of a homodimeric tRNA-binding protein indicating a novel mode-... von Ehrmann, Frederik Rainer, Stojko, Johann, Metz, Alexander, Debaene, François, Barandun, Luzi Jakob, Heine, Andreas, Diederich, François, Cianférani, Sarah, Reuter, Klaus, Klebe, Gerhard

Volltext

Investigation of specificity determinants in bacterial tRNA-guanine transglycosylase reveals queuine, the substrate of its eucaryotic counterpart, as inhibitor von Biela, Inna, Tidten-Luksch, Naomi, Immekus, Florian, Glinca, Serghei, Nguyen, Tran Xuan Phong, Gerber, Hans-Dieter, Heine, Andreas, Klebe, Gerhard, Reuter, Klaus

Volltext

An Integrative Approach Combining Noncovalent Mass Spectrometry, Enzyme Kinetics and X-ray Crystallography to Decipher Tgt Protein-Protein and Protein-RNA Interaction von Ritschel, Tina, Atmanene, Cédric, Reuter, Klaus, Van Dorsselaer, Alain, Sanglier-Cianferani, Sarah, Klebe, Gerhard

Volltext

Crystal Structure of 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase, a Crucial Enzyme in the Non-mevalonate Pathway of Isoprenoid Biosynthesis von Reuter, Klaus, Sanderbrand, Silke, Jomaa, Hassan, Wiesner, Jochen, Steinbrecher, Irina, Beck, Ewald, Hintz, Martin, Klebe, Gerhard, Stubbs, Milton T

Volltext

CADISHI: Fast parallel calculation of particle-pair distance histograms on CPUs and GPUs von Reuter, Klaus, Köfinger, Jürgen

Volltext

TriMem: A parallelized hybrid Monte Carlo software for efficient simulations of lipid membranes von Siggel, Marc, Kehl, Sebastian, Reuter, Klaus, Köfinger, Jürgen, Hummer, Gerhard

Volltext

A massively parallel semi-Lagrangian solver for the six-dimensional Vlasov–Poisson equation von Kormann, Katharina, Reuter, Klaus, Rampp, Markus

Volltext

Evaluation of performance portability frameworks for the implementation of a particle‐in‐cell code von Artigues, Victor, Kormann, Katharina, Rampp, Markus, Reuter, Klaus

Volltext

Efficient Ensemble Refinement by Reweighting von Köfinger, Jürgen, Stelzl, Lukas S, Reuter, Klaus, Allande, César, Reichel, Katrin, Hummer, Gerhard

Volltext

Identification, characterization and crystal structure analysis of the human spliceosomal U5 snRNP-specific 15 kd protein von Reuter, Klaus, Nottrott, Stephanie, Fabrizio, Patrizia, Lührmann, Reinhard, Ficner, Ralf

Volltext

Crystallographic Study of Inhibitors of tRNA-guanine Transglycosylase Suggests a New Structure-based Pharmacophore for Virtual Screening von Brenk, Ruth, Meyer, EmmanuelA, Reuter, Klaus, Stubbs, Milton T., Garcia, George A., Diederich, François, Klebe, Gerhard

Volltext

Unraveling a Ligand‐Induced Twist of a Homodimeric Enzyme by Pulsed Electron–Electron Double Resonance von Nguyen, Dzung, Abdullin, Dinar, Heubach, Caspar A., Pfaffeneder, Toni, Nguyen, Andreas, Heine, Andreas, Reuter, Klaus, Diederich, François, Schiemann, Olav, Klebe, Gerhard

Volltext

Rapid simulation of glycoprotein structures by grafting and steric exclusion of glycan conformer libraries von Tsai, Yu-Xi, Chang, Ning-En, Reuter, Klaus, Chang, Hao-Ting, Yang, Tzu-Jing, von Bülow, Sören, Sehrawat, Vidhi, Zerrouki, Noémie, Tuffery, Matthieu, Gecht, Michael, Grothaus, Isabell Louise, Colombi Ciacchi, Lucio, Wang, Yong-Sheng, Hsu, Min-Feng, Khoo, Kay-Hooi, Hummer, Gerhard, Hsu, Shang-Te Danny, Hanus, Cyril, Sikora, Mateusz

Volltext

MPCDF HPC Performance Monitoring System: Enabling Insight via Job-Specific Analysis von Stanisic, Luka, Reuter, Klaus

Volltext

19 F-NMR Unveils the Ligand-Induced Conformation of a Catalytically Inactive Twisted Homodimer of tRNA–Guanine Transglycosylase von Nguyen, Andreas, Gemmecker, Gerd, Softley, Charlotte A., Movsisyan, Levon D., Pfaffeneder, Toni, Heine, Andreas, Reuter, Klaus, Diederich, François, Sattler, Michael, Klebe, Gerhard

Volltext

Structural and Biochemical Investigation of the Heterodimeric Murine tRNA-Guanine Transglycosylase von Sebastiani, Maurice, Behrens, Christina, Dörr, Stefanie, Gerber, Hans-Dieter, Benazza, Rania, Hernandez-Alba, Oscar, Cianférani, Sarah, Klebe, Gerhard, Heine, Andreas, Reuter, Klaus

Volltext

19F‑NMR Unveils the Ligand-Induced Conformation of a Catalytically Inactive Twisted Homodimer of tRNA–Guanine Transglycosylase von Nguyen, Andreas, Gemmecker, Gerd, Softley, Charlotte A., Movsisyan, Levon D., Pfaffeneder, Toni, Heine, Andreas, Reuter, Klaus, Diederich, François, Sattler, Michael, Klebe, Gerhard

Volltext