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Advancing Digital Transformation in Material Science: The Role of Workflows Within the MaterialDigital Initiative Bekemeier, Simon; Rego, Celso Ricardo Caldeira; Mai, Han Lin; Saikia, Ujjal; Waseda, Osamu; Apel, Markus; Arendt, Felix; Aschemann, Alexander; Bayerlein, Bernd; Courant, Robert; Dziwis, Gordian; Fuchs, Florian; Giese, Ulrich; Junghanns, Kurt; Kamal, Mohamed; Koschmieder, Lukas; Leineweber, Sebastian; Luger, Marc; Lukas, Marco; Maas, Juergen; Mertens, Jana; Mieller, Bjoern; Overmeyer, Ludger; Pirch, Norbert; Reimann, Jan; Schroeck, Sebastian; Schulze, Philipp; Schuster, Joerg; Seidel, Alexander; Shchyglo, Oleg; Sierka, Marek; Silze, Frank; Stier, Simon; Tegeler, Marvin; Unger, Joerg F.; Weber, Matthias; Hickel, Tilmann; Schaarschmidt, Joerg Share Save
Concepts for a Semantically Accessible Materials Data Space: Overview over Specific Implementations in Materials Science Bayerlein, Bernd; Waitelonis, Joerg; Birkholz, Henk; Jung, Matthias; Schilling, Markus; Hartrott, Philipp V.; Bruns, Marian; Schaarschmidt, Joerg; Beilke, Kristian; Mutz, Marcel; Nebel, Vincent; Koeniger, Veit; Beran, Lisa; Kraus, Tobias; Vyas, Akhilesh; Vogt, Lars; Blum, Moritz; Ell, Basil; Chen, Ya-Fan; Waurischk, Tina; Thomas, Akhil; Durmaz, Ali Riza; Ben Hassine, Sahar; Fresemann, Carina; Dziwis, Gordian; Nasrabadi, Hossein Beygi; Hanke, Thomas; Telong, Melissa; Pirskawetz, Stephan; Kamal, Mohamed; Bjarsch, Thomas; Paehler, Ursula; Hofmann, Peter; Leemhuis, Mena; Oezcep, oezguer L.; Meyer, Lars-Peter; Skrotzki, Birgit; Neugebauer, Joerg; Wenzel, Wolfgang; Sack, Harald; Eberl, Chris; Portella, Pedro Dolabella; Hickel, Tilmann; Maedler, Lutz; Gumbsch, Peter Share Save
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The HADDOCK2.4 web server for integrative modeling of biomolecular complexes Honorato, Rodrigo V.; Trellet, Mikael E.; Jimenez-Garcia, Brian; Schaarschmidt, Joerg J.; Giulini, Marco; Reys, Victor; Koukos, Panagiotis I.; Rodrigues, Joao P. G. L. M.; Karaca, Ezgi; van Zundert, Gydo C. P.; Roel-Touris, Jorge; van Noort, Charlotte W.; Jandova, Zuzana; Melquiond, Adrien S. J.; Bonvin, Alexandre M. J. J. Share Save
Workflow Engineering in Materials Design within the BATTERY 2030+Project Schaarschmidt, Joerg; Yuan, Jie; Strunk, Timo; Kondov, Ivan; Huber, Sebastiaan P.; Pizzi, Giovanni; Kahle, Leonid; Bolle, Felix T.; Castelli, Ivano E.; Vegge, Tejs; Hanke, Felix; Hickel, Tilmann; Neugebauer, Jorg; Rego, Celso R. C.; Wenzel, Wolfgang Share Save
An overview of data-driven HADDOCK strategies in CAPRI rounds 38-45 Koukos, Panagiotis I.; Roel-Touris, Jorge; Ambrosetti, Francesco; Geng, Cunliang; Schaarschmidt, Jorg; Trellet, Mikael E.; Melquiond, Adrien S. J.; Xue, Li C.; Honorato, Rodrigo V.; Moreira, Irina; Kurkcuoglu, Zeynep; Vangone, Anna; Bonvin, Alexandre M. J. J. Share Save
Blind prediction of homo- and hetero-protein complexes: The CASP13-CAPRI experiment Lensink, Marc F.; Brysbaert, Guillaume; Nadzirin, Nurul; Velankar, Sameer; Chaleil, Raphael A. G.; Gerguri, Tereza; Bates, Paul A.; Laine, Elodie; Carbone, Alessandra; Grudinin, Sergei; Kong, Ren; Liu, Ran-Ran; Xu, Xi-Ming; Shi, Hang; Chang, Shan; Eisenstein, Miriam; Karczynska, Agnieszka; Czaplewski, Cezary; Lubecka, Emilia; Lipska, Agnieszka; Krupa, Pawel; Mozolewska, Magdalena; Golon, Lukasz; Samsonov, Sergey; Liwo, Adam; Crivelli, Silvia; Pages, Guillaume; Karasikov, Mikhail; Kadukova, Maria; Yan, Yumeng; Huang, Sheng-You; Rosell, Mireia; Rodriguez-Lumbreras, Luis A.; Romero-Durana, Miguel; Diaz-Bueno, Lucia; Fernandez-Recio, Juan; Christoffer, Charles; Terashi, Genki; Shin, Woong-Hee; Aderinwale, Tunde; Maddhuri Venkata Subraman, Sai Raghavendra; Kihara, Daisuke; Kozakov, Dima; Vajda, Sandor; Porter, Kathryn; Padhorny, Dzmitry; Desta, Israel; Beglov, Dmitri; Ignatov, Mikhail; Kotelnikov, Sergey; Moal, Iain H.; Ritchie, David W.; de Beauchene, Isaure Chauvot; Maigret, Bernard; Devignes, Marie-Dominique; Echartea, Maria E. Ruiz; Barradas-Bautista, Didier; Cao, Zhen; Cavallo, Luigi; Oliva, Romina; Cao, Yue; Shen, Yang; Baek, Minkyung; Park, Taeyong; Woo, Hyeonuk; Seok, Chaok; Braitbard, Merav; Bitton, Lirane; Scheidman-Duhovny, Dina; Dapkunas, Justas; Olechnovic, Kliment; Venclovas, Ceslovas; Kundrotas, Petras J.; Belkin, Saveliy; Chakravarty, Devlina; Badal, Varsha D.; Vakser, Ilya A.; Vreven, Thom; Vangaveti, Sweta; Borrman, Tyler; Weng, Zhiping; Guest, Johnathan D.; Gowthaman, Ragul; Pierce, Brian G.; Xu, Xianjin; Duan, Rui; Qiu, Liming; Hou, Jie; Merideth, Benjamin Ryan; Ma, Zhiwei; Cheng, Jianlin; Zou, Xiaoqin; Koukos, Panos I.; Roel-Touris, Jorge; Ambrosetti, Francesco; Geng, Cunliang; Schaarschmidt, Jorg; Trellet, Mikael E.; Melquiond, Adrien S. J.; Xue, Li; Jimenez-Garcia, Brian; van Noort, Charlotte W.; Honorato, Rodrigo V.; Bonvin, Alexandre M. J. J.; Wodak, Shoshana J. Share Save
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Natural helix 9 mutants of PPARγ differently affect its transcriptional activity Broekema, Marjoleine F.; Massink, Maarten P. G.; Donato, Cinzia; de Ligt, Joep; Schaarschmidt, Joerg; Borgman, Anouska; Schooneman, Marieke G.; Melchers, Diana; Gerding, Martin N.; Houtman, Rene; Bonvin, Alexandre M. J. J.; Majithia, Amit R.; Monajemi, Houshang; van Haaften, Gijs W.; Soeters, Maarten R.; Kalkhoven, Eric Share Save
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Performance of HADDOCK and a simple contact-based protein-ligand binding affinity predictor in the D3R Grand Challenge 2 Kurkcuoglu, Zeynep; Koukos, Panagiotis I.; Citro, Nevia; Trellet, Mikael E.; Rodrigues, J. P. G. L. M.; Moreira, Irina S.; Roel-Touris, Jorge; Melquiond, Adrien S. J.; Geng, Cunliang; Schaarschmidt, Jorg; Xue, Li C.; Vangone, Anna; Bonvin, A. M. J. J. Share Save
SpotOn: High Accuracy Identification of Protein-Protein Interface Hot-Spots Moreira, Irina S.; Koukos, Panagiotis I.; Melo, Rita; Almeida, Jose G.; Preto, Antonio J.; Schaarschmidt, Joerg; Trellet, Mikael; Gumus, Zeynep H.; Costa, Joaquim; Bonvin, Alexandre M. J. J. Share Save
Spoton: A Machine-Learning Approach for Hot-Spot Determination Moreira, Irina S.; Koukos, Panos; Melo, Rita; Almeida, Jose G.; Preto, Antonio J.; Schaarschmidt, Jorg; Trellet, Mikael; Gumus, Zeynep H.; Costa, Joaquim; Bonvin, Alexandre M. J. J. Share Save
Rearrangement of the Extracellular Domain/Extracellular Loop 1 Interface Is Critical for Thyrotropin Receptor Activation Schaarschmidt, Joerg; Nagel, Marcus B. M.; Huth, Sandra; Jaeschke, Holger; Moretti, Rocco; Hintze, Vera; von Bergen, Martin; Kalkhof, Stefan; Meiler, Jens; Paschke, Ralf Share Save
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Somatic mutations in 33 benign and malignant hot thyroid nodules in children and adolescents Eszlinger, Markus; Niedziela, Marek; Typlt, Eva; Jaeschke, Holger; Huth, Sandra; Schaarschmidt, Joerg; Aigner, Thomas; Trejster, Ewa; Krohn, Knut; Boesenberg, Eileen; Paschke, Ralf Share Save
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