HITS Publikationen

2021

• Nessel R, Löffler T, Rinn J, Lösel P, Voss S, Heuveline V, Vollmer M, Görich J, Ludwig Y, Al-Hileh L, Kallinowski F (2021). Primary and Recurrent Repair of Incisional Hernia Based on Biomechanical Considerations to Avoid Mesh-Related Complications, Front. Surg. 8,764470 1467
• Sadiq SK, Chicharro AM, Friedrich P, Wade RC (2021). Multiscale Approach for Computing Gated Ligand Binding from Molecular Dynamics and Brownian Dynamics Simulations, J. Chem. Theory Comput. 17(12):7912-7929 1305
• Range J, Halupczok C, Lohmann J, Swainston N, Kettner C, Bergmann FT, Weidemann A, Wittig U, Schnell S, Pleiss J (2021). EnzymeML-a data exchange format for biocatalysis and enzymology., FEBS J. 2022 Oct;289(19):5864-5874. doi: 10.1111/febs.16318. Epub 2021 Dec 26. 1413
• Horst L (2021). Simulations of hydrodynamic phenomena in stellar interiors (Doctoral Thesis) 1737
• López F, Pozzetti B, Trettel S, Strube M, Wienhard A (2021). Vector-valued Distance and Gyrocalculus on the Space of Symmetric Positive Definite Matrices., In Proceedings of the Thirty-fifth Conference on Neural Information Processing Systems (NeurIPS 2021), Online, December 6-12, 2021. 1287
• Mukherjee G, Nandekar PP, Wade RC (2021). An electron transfer competent structural ensemble of membrane-bound cytochrome P450 1A1 and cytochrome P450 oxidoreductase, Commun Biol 4(1),55 1165
• Wronski P, Wensing M, Ghosh S, Gärttner L, Müller W, Koetsenruijter J (2021). Use of a quantitative data report in a hypothetical decision scenario for health policymaking: a computer-assisted laboratory study, BMC Med Inform Decis Mak 21(1),32 1169
• Aslam M, Kandasamy N, Ullah A, Paramasivam N, Öztürk MA, Naureen S, Arshad A, Badshah M, Khan K, Wajid M, Abbasi R, Ilyas M, Eils R, Schlesner M, Wade RC, Ahmad N, Engelhardt Jv (2021). Putative second hit rare genetic variants in families with seemingly GBA-associated Parkinson’s disease, npj Genom. Med. 6(1),2 1208
• Serenelli A, Weiss A, Aerts C, Angelou GC, Baroch D, Bastian N, Beck PG, Bergemann M, Bestenlehner JM, Czekala I, Elias-Rosa N, Escorza A, Eylen VV, Feuillet DK, Gandolfi D, Gieles M, Girardi L, Lebreton Y, Lodieu N, Martig M, Bertolami MMM, Mombarg JS, Morales JC, Moya A, Nsamba B, Pavlovski K, Pedersen MG, Ribas I, Schneider FR, Aguirre VS, Stassun KG, Tolstoy E, Tremblay P, Zwintz K (2021). Weighing stars from birth to death: mass determination methods across the HRD, Astron Astrophys Rev 29(1),4 1306
• Gronow S, Côté B, Lach F, Seitenzahl IR, Collins CE, Sim SA, Röpke FK (2021). Metallicity-dependent nucleosynthetic yields of Type Ia supernovae originating from double detonations of sub- M Ch white dwarfs, A&A 656:A94 1423
• Bracher J, Wolffram D, Gneiting T, Schienle M (2021). Vorhersagen sind schwer, vor allem die Zukunft betreffend: Kurzzeitprognosen in der Pandemie, Mitteilungen der Deutschen Mathematiker-Vereinigung, 29(4):186–190 1429
• Gaster J, Loustau B (2021). The sum of Lagrange numbers, Proc. Amer. Math. Soc. 149(12):5385-5391 1461
• Michelarakis N, Franz F, Gkagkas K, Gräter F (2021). Longitudinal strand ordering leads to shear thinning in Nafion., Physical Chemistry Chemical Physics,23(45):25901-25910 1358
• Taha D (2021). An Extension of the Three Gap Theorem to Interval Exchange Transformations, International Mathematics Research Notices,rnab319 1465
• König M, Grzegorzewski J, Golebiewski M, Hermjakob H, Hucka M, Olivier B, Keating S, Nickerson D, Schreiber F, Sheriff R, Waltemath D (2021). Ten Simple Rules for FAIR Sharing of Experimental and Clinical Data with the Modeling Community, [Preprint] 1672
• Darms J, Henke J, Hu X, Schmidt CO, Golebiewski M, Fluck J (2021). Improving the FAIRness of Health Studies in Germany: The German Central Health Study Hub COVID-19., Stud Health Technol Inform. 2021 Nov 18;287:78-82. doi: 10.3233/SHTI210818. 1450
• Mobasher G, Mertová L, Ghosh S, Krebs O, Heinlein B, Müller W (2021). Combining dictionary- and rule-based approximate entity linking with tuned BioBERT, biorxiv;2021.11.09.467905v1,[Preprint] 1440
• Fatima M, Strube M (2021). A Novel Wikipedia based Dataset for Monolingual and Cross-lingual Summarization, In Proceedings of the Third Workshop on New Frontiers in Summarization. Punta Cana, Dominican Republic, November 10, 2021. 1288
• Jeon S, Strube M (2021). Countering the Influence of Essay Length in Neural Essay Scoring., In Proceedings of the Second Workshop on Sustainable NLP. Punta Cana, Domincan Republic, November 10, 2021. 1289
• Khosla S, Yu J, Manuvinakurike R, Ng V, Poesio M, Strube M, Rosé C (2021). The CODI-CRAC 2021 Shared Task on Anaphora, Bridging, and Discourse Deixis in Dialogue, In Proceedings of the CODI-CRAC 2021 Shared Task on Anaphora, Bridging, and Discourse Deixis in Dialogue. Punta Cana, Domincan Republic, November 10, 2021. 1500
• Braud C, Hardmeier C, Li JJ, Louis A, Strube M, Zeldes A (2021). Proceedings of the 2nd Workshop on Computational Approaches to Discourse, Punta Cana, Dominican Repbulich and Online 1501
• Disarlo V, Pan H, Randecker A, Tang R (2021). Large-scale geometry of the saddle connection graph, Trans. Amer. Math. Soc. 374(11):8101-8129 1457
• Hu Z, Huang P (2021). Curvature formulas related to a family of stable Higgs bundles, Commun. Math. Phys. 387(3):1491-1514 1459
• Mahy L, Sana H, Martins F, Rauw G, Abdul-Masih M, Almeida L, Langer N, Sen K, Shenar T, Koter Ad, Mink Sd, Evans C, Moffat A, Simón-Dı́az S, Schneider F, Barbá R, Clark J, Fabry M, Crowther P, Gräfener G, Lennon D, Tramper F, Vink J (2021). Testing the evolution theory of massive binary systems, In MOBSTER-1 virtual conference: Stellar Variability as a Probe of Magnetic Fields in Massive Stars, p. 55 1546
• Gianniotis N, Nuñez FP, Polsterer KL (2021). Disentangling the optical AGN and host-galaxy luminosity with a probabilistic flux variation gradient, A&A 1303
• Kallinowski F, Ludwig Y, Gutjahr D, Gerhard C, Schulte-Hörmann H, Krimmel L, Lesch C, Uhr K, Lösel P, Voß S, Heuveline V, Vollmer M, Görich J, Nessel R (2021). Biomechanical Influences on Mesh-Related Complications in Incisional Hernia Repair, Front. Surg. 8,763957 1468
• Banterle N, Nievergelt AP, Buhr Sd, Hatzopoulos GN, Brillard C, Andany S, Hübscher T, Sorgenfrei FA, Schwarz US, Gräter F, Fantner GE, Gönczy P (2021). Kinetic and structural roles for the surface in guiding SAS-6 self-assembly to direct centriole architecture, Nat Commun,12(1):6180. 1360
• Schreiber F, Gleeson P, Golebiewski M, Gorochowski TE, Hucka M, Keating SM, Konig M, Myers CJ, Nickerson DP, Sommer B, Waltemath D (2021). Specifications of standards in systems and synthetic biology: status and developments in 2021., J Integr Bioinform. 2021 Oct 22;18(3). pii: jib-2021-0026. doi: 10.1515/jib-2021-0026. 1451
• Bianciotto M, Gkeka P, Kokh DB, Wade RC, Minoux H (2021). Contact Map Fingerprints of Protein–Ligand Unbinding Trajectories Reveal Mechanisms Determining Residence Times Computed from Scaled Molecular Dynamics, J. Chem. Theory Comput. 17(10):6522-6535 1280
• Kokh DB, Wade RC (2021). G Protein-Coupled Receptor–Ligand Dissociation Rates and Mechanisms from τRAMD Simulations, J. Chem. Theory Comput. 17(10):6610-6623 1281
• Brehmer J (2021). A construction principle for proper scoring rules, Proceedings of the American Mathematical Society, Series B, 8(24):297–301 1390
• Höhler D, Pfeiffer W, Ioannidis V, Stockinger H, Stamatakis A (2021). RAxML Grove: An empirical Phylogenetic Tree Database, biorxiv;2021.10.05.463179v2,[Preprint] 1431
• Ostaszewski M, Niarakis A, Mazein A, Kuperstein I, Phair R, Orta‐Resendiz A, Singh V, Aghamiri SS, Acencio ML, Glaab E, Ruepp A, Fobo G, Montrone C, Brauner B, Frishman G, Gómez LCM, Somers J, Hoch M, Gupta SK, Scheel J, Borlinghaus H, Czauderna T, Schreiber F, Montagud A, Leon MPd, Funahashi A, Hiki Y, Hiroi N, Yamada TG, Dräger A, Renz A, Naveez M, Bocskei Z, Messina F, Börnigen D, Fergusson L, Conti M, Rameil M, Nakonecnij V, Vanhoefer J, Schmiester L, Wang M, Ackerman EE, Shoemaker JE, Zucker J, Oxford K, Teuton J, Kocakaya E, Summak GY, Hanspers K, Kutmon M, Coort S, Eijssen L, Ehrhart F, Rex DAB, Slenter D, Martens M, Pham N, Haw R, Jassal B, Matthews L, Orlic‐Milacic M, Ribeiro AS, Rothfels K, Shamovsky V, Stephan R, Sevilla C, Varusai T, Ravel J, Fraser R, Ortseifen V, Marchesi S, Gawron P, Smula E, Heirendt L, Satagopam V, Wu G, Riutta A, Golebiewski M, Owen S, Goble C, Hu X, Overall RW, Maier D, Bauch A, Gyori BM, Bachman JA, Vega C, Grouès V, Vazquez M, Porras P, Licata L, Iannuccelli M, Sacco F, Nesterova A, Yuryev A, Waard Ad, Turei D, Luna A, Babur O, Soliman S, Valdeolivas A, Esteban‐Medina M, Peña‐Chilet M, Rian K, Helikar T, Puniya BL, Modos D, Treveil A, Olbei M, Meulder BD, Ballereau S, Dugourd A, Naldi A, Noël V, Calzone L, Sander C, Demir E, Korcsmaros T, Freeman TC, Augé F, Beckmann JS, Hasenauer J, Wolkenhauer O, Wilighagen EL, Pico AR, Evelo CT, Gillespie ME, Stein LD, Hermjakob H, D'Eustachio P, Saez‐Rodriguez J, Dopazo J, Valencia A, Kitano H, Barillot E, Auffray C, Balling R, Schneider R (2021). COVID19 Disease Map, a computational knowledge repository of virus–host interaction mechanisms, Molecular Systems Biology 17(10),e10387 1291
• Matschinske J, Alcaraz N, Benis A, Golebiewski M, Grimm DG, Heumos L, Kacprowski T, Lazareva O, List M, Louadi Z, Pauling JK, Pfeifer N, Röttger R, Schwämmle V, Sturm G, Traverso A, Steen KV, Freitas MVd, Silva GCV, Wee L, Wenke NK, Zanin M, Zolotareva O, Baumbach J, Blumenthal DB (2021). The AIMe registry for artificial intelligence in biomedical research, Nat Methods 18(10):1128-1131 1344
• Liu Z, Röpke FK, Zeng Y, Heger A (2021). Observational signatures of the surviving donor star in the double-detonation model of Type Ia supernovae, A&A 654:A103 1424
• Maltsev K (2021). Thermodynamics of Сlassical Schwarzschild Black Holes, Astron. Rep. 65(10):976-984 1452
• Ghosh S, Wronski P, Koetsenruijter J, Mueller W, Wensing M (2021). Watching people decide: decision prediction using heatmaps of reading of a decision-support document, Journal of Vision 21(9):2631 1318
• Alessandrini D, Disarlo V (2021). Generalizing Stretch Lines for Surfaces with Boundary, International Mathematics Research Notices,rnab222 1456
• Obarska-Kosinska A, Rennekamp B, Ünal A, Gräter F (2021). ColBuilder: A server to build collagen fibril models., Biophysical Journal,120(17):3544-3549 1295
• Mayer G, Muller W, Schork K, Uszkoreit J, Weidemann A, Wittig U, Rey M, Quast C, Felden J, Glockner FO, Lange M, Arend D, Beier S, Junker A, Scholz U, Schuler D, Kestler HA, Wibberg D, Puhler A, Twardziok S, Eils J, Eils R, Hoffmann S, Eisenacher M, Turewicz M (2021). Implementing FAIR data management within the German Network for Bioinformatics Infrastructure (de.NBI) exemplified by selected use cases., Brief Bioinform. 2021 Sep 2;22(5). pii: 6135008. doi: 10.1093/bib/bbab010. 1355
• De M, Öztürk MA, Isbaner S, Tóth K, Wade RC (2021). DNA sequence-dependent positioning of the linker histone in a nucleosome: A single-pair FRET study, Biophysical Journal 120(17):3747-3763 1276
• Schmidt CO, Fluck J, Golebiewski M, Grabenhenrich L, Hahn H, Kirsten T, Klammt S, Löbe M, Sax U, Thun S, Pigeot I, Ahrens W, Darms J, Henke J, Hu X, Klopfenstein S, Langnickel L, Lassen-Schmidt B, Pohlabeln H, Lieser M, Näher A, Scholz M, Vorisek C, Waltemath D, Wünsche H (2021). COVID-19-Forschungsdaten leichter zugänglich machen – Aufbau einer bundesweiten Informationsinfrastruktur, Bundesgesundheitsbl 64(9):1084-1092 1278
• Frost A, Mahy L, Sana H, LeBouquin J-, Wade G, Merand A, Schneider F, Shenar T, Barbá R, Barron J, Bowman D, Fabry M, Farhang A, Morrell N, Munoz M, Smoker J (2021). A massive binary system with a single magnetic star, In MOBSTER-1 virtual conference: Stellar Variability as a Probe of Magnetic Fields in Massive Stars, p. 39 1307
• Schneider F (2021). State-of-the-art evolution models for single, binary and magnetic massive stars, In MOBSTER-1 virtual conference: Stellar Variability as a Probe of Magnetic Fields in Massive Stars, p. 30 1308
• Horst L, Hirschi R, Edelmann PVF, Andrássy R, Röpke FK (2021). Multidimensional low-Mach number time-implicit hydrodynamic simulations of convective helium shell burning in a massive star, A&A 653:A55 1425
• Bowman DM, Burssens S, Simón-Dı́az S, Edelmann PVF, Rogers TM, Horst L, Röpke F, Aerts C (2021). Collective velocity broadening from gravity waves as a plausible mechanism for macroturbulence in massive stars, In MOBSTER-1 virtual conference: Stellar Variability as a Probe of Magnetic Fields in Massive Stars, p. 15 1428
• Lutteropp S, Scornavacca C, Kozlov AM, Morel B, Stamatakis A (2021). NetRAX: Accurate and Fast Maximum Likelihood Phylogenetic Network Inference ⋆, biorxiv;2021.08.30.458194v1,[Preprint] 1296
• Bracher J, Wolffram D, Deuschel J, Görgen K, Ketterer JL, Ullrich A, Abbott S, Barbarossa MV, Bertsimas D, Bhatia S, Bodych M, Bosse NI, Burgard JP, Castro L, Fairchild G, Fuhrmann J, Funk S, Gogolewski K, Gu Q, Heyder S, Hotz T, Kheifetz Y, Kirsten H, Krueger T, Krymova E, Li ML, Meinke JH, Michaud IJ, Niedzielewski K, Ożański T, Rakowski F, Scholz M, Soni S, Srivastava A, Zieliński J, Zou D, Gneiting T, Schienle M (2021). A pre-registered short-term forecasting study of COVID-19 in Germany and Poland during the second wave, Nature Communications, 12:5173 1367
• Henzi A, Ziegel JF, Gneiting T (2021). Isotonic distributional regression, Journal of the Royal Statistical Society: Series B (Statistical Methodology), 83(5):963–993 1369
• Schmidt P, Katzfuss M, Gneiting T (2021). Interpretation of point forecasts with unknown directive, Journal of Applied Econometrics, 36(6):728–743 1370
• König M, Grzegorzewski J, Golebiewski M, Hermjakob H, Hucka M, Olivier B, Keating S, Nickerson D, Schreiber F, Sheriff R, Waltemath D (2021). Ten Simple Rules for Sharing Experimental and Clinical Data with the Modeling Community, [Preprint] 1345
• Bodensteiner J, Sana H, Wang C, Langer N, Mahy L, Banyard G, Koter Ad, Mink Sd, Evans C, Götberg Y, Patrick L, Schneider F, Tramper F (2021). The young massive SMC cluster NGC 330 seen by MUSE. II. Multiplicity properties of the massive-star population, A&A 652:A70 1309
• Edelmann PVF, Horst L, Berberich JP, Andrassy R, Higl J, Leidi G, Klingenberg C, Röpke FK (2021). Well-balanced treatment of gravity in astrophysical fluid dynamics simulations at low Mach numbers, A&A 652:A53 1426
• Fluck J, Lindstädt B, Ahrens W, Beyan O, Buchner B, Darms J, Depping R, Dierkes J, Neuhausen H, Müller W, Zeeb H, Golebiewski M, Löffler M, Löbe M, Meineke F, Klammt S, Fröhlich H, Hahn H, Schulze M, Pischon T, Nöthlings U, Sax U, Kusch H, Grabenhenrich L, Schmidt CO, Waltemath D, Semler S, Gehrke J, Kirsten T, Praßer F, Thun S, Wieler L, Pigeot I (2021). NFDI4Health – Nationale Forschungsdateninfrastruktur für personenbezogene Gesundheitsdaten, Fluck, Juliane, Birte Lindstädt, Wolfgang Ahrens, Oya Beyan, Benedikt Buchner, Johannes Darms, Ralf Depping, Jens Dierkes, Hubertus Neuhausen, Wolfgang Müller, Hajo Zeeb, Martin Golebiewski, Markus Löffler, Matthias Löbe, Frank Meineke, Sebastian Klammt, Holger Fröhlich, Horst Hahn, Matthias Schulze, Tobias Pischon, Ute Nöthlings, Ulrich Sax, Harald Kusch, Linus Grabenhenrich, Carsten Oliver Schmidt, Dagmar Waltemath, Sebastian Semler, Juliane Gehrke, Toralf Kirsten, Fabian Praßer, Sylvia Thun, Lothar Wieler, und Iris Pigeot. 2021. „NFDI4Health – Nationale Forschungsdateninfrastruktur für Personenbezogene Gesundheitsdaten“. Bausteine Forschungsdatenmanagement, Nr. 2 (Juli). German:72-85. https://doi.org/10.17192/bfdm.2021.2.8331. 1670
• Nunes-Alves A, Ormersbach F, Wade RC (2021). Prediction of the Drug–Target Binding Kinetics for Flexible Proteins by Comparative Binding Energy Analysis, J. Chem. Inf. Model. 61(7):3708-3721 1275
• Beyrer J, Pozzetti B (2021). A collar lemma for partially hyperconvex surface group representations, Trans. Amer. Math. Soc. 1462
• Bellinger EP, Basu S, Hekker S, Christensen-Dalsgaard J, Ball WH (2021). Asteroseismic Inference of the Central Structure in a Subgiant Star, ApJ 915(2):100 1364
• Mahé F, Czech L, Stamatakis A, Quince C, Vargas Cd, Dunthorn M, Rognes T (2021). Swarm v3: towards tera-scale amplicon clustering, Bioinformatics,btab493 1297
• Sigmund LM, Ehlert C, Enders M, Graf J, Gryn'ova G, Greb L (2021). Dioxygen Activation and Pyrrole α‐Cleavage with Calix[4]pyrrolato Aluminates: Enzyme Model by Structural Constraint, Angew. Chem. Int. Ed. 60(28):15632-15640 1282
• Haupt S, Gleim N, Ahadova A, Bläker H, Doeberitz MvK, Kloor M, Heuveline V (2021). A computational model for investigating the evolution of colonic crypts during Lynch syndrome carcinogenesis 1317
• Bettisworth B, Stamatakis A (2021). Phylourny: Predicting the Knock-out-phase of Tournaments via Phylogenetic Methods by example of the UEFA EURO 2020, biorxiv;2021.06.24.449715v1,[Preprint] 1279
• Walz E, Maranan M, van der Linden R, Fink AH, Knippertz P (2021). An IMERG-based optimal extended probabilistic climatology (EPC) as a benchmark ensemble forecast for precipitation in the tropics and subtropics, Weather and Forecasting, 36(4):1561–1573 1420
• Gossen J, Albani S, Hanke A, Joseph BP, Bergh C, Kuzikov M, Costanzi E, Manelfi C, Storici P, Gribbon P, Beccari AR, Talarico C, Spyrakis F, Lindahl E, Zaliani A, Carloni P, Wade RC, Musiani F, Kokh DB, Rossetti G (2021). A Blueprint for High Affinity SARS-CoV-2 Mpro Inhibitors from Activity-Based Compound Library Screening Guided by Analysis of Protein Dynamics, ACS Pharmacol. Transl. Sci. 4(3):1079-1095 1253
• Müller M, Ghosh S, Wittig U, Rey M (2021). Word-Level Alignment of Paper Documents with their Electronic Full-Text Counterparts, In Proceedings of the 20th SIGBioMed Workshop on Biomedical Language Processing, BioNLP 2021, Online, June 11, 2021. 1265
• Reinhardt M, Bruce NJ, Kokh DB, Wade RC (2021). Brownian Dynamics Simulations of Proteins in the Presence of Surfaces: Long-Range Electrostatics and Mean-Field Hydrodynamics, J. Chem. Theory Comput. 17(6):3510-3524 1274
• Bauswein A, Blacker S, Lioutas G, Soultanis T, Vijayan V, Stergioulas N (2021). Systematics of prompt black-hole formation in neutron star mergers, Phys. Rev. D 103(12),123004 1270
• Psonis N, Antoniou A, Karameta E, Darriba D, Stamatakis A, Lymberakis P, Poulakakis N (2021). The wall lizards of the Balkan peninsula: Tackling questions at the interface of phylogenomics and population genomics, Molecular Phylogenetics and Evolution 159:107121 1300
• Frost A, Mahy L, Sana H, Barba R, Barron J, Bowman D, Fabry M, Bouquin J-L, Morrell N, Marchant P, Merand A, Munoz M, Schneider F, Shenar T, Wade G (2021). Observational evidence of coalescence as a viable cause of magnetism in massive stars, In OBA Stars: Variability and Magnetic Fields, p. 19 1310
• Shenar T, Sana H, Marchant P, Pablo B, Richardson N, Moffat A, Reeth TV, Barbá R, Bowman D, Broos P, Crowther P, Clark J, Koter Ad, Mink Sd, Dsilva K, Gräfener G, Howarth I, Langer N, Mahy L, Apellániz JM, Pollock A, Schneider F, Townsley L, Vink J (2021). The Tarantula Massive Binary Monitoring. V. R 144: a wind-eclipsing binary with a total mass ensuremath≳140 M_ensuremath⊙, A&A 650:A147 1311
• Whan K, Zscheischler J, Jordan AI, Ziegel JF (2021). Novel multivariate quantile mapping methods for ensemble post-processing of medium-range forecasts, Weather and Climate Extremes, 32:100310 1371
• Barbera P, Stamatakis A (2021). Efficient Memory Management in Likelihood-based Phylogenetic Placement, 2021 IEEE International Parallel and Distributed Processing Symposium Workshops (IPDPSW),pp.218-227,IEEE 1432
• Schmidt CO, Darms J, Shutsko A, Lobe M, Nagrani R, Seifert B, Lindstadt B, Golebiewski M, Koleva S, Bender T, Bauer CR, Sax U, Hu X, Lieser M, Junker V, Klopfenstein S, Zeleke A, Waltemath D, Pigeot I, Fluck J (2021). Facilitating Study and Item Level Browsing for Clinical and Epidemiological COVID-19 Studies., Stud Health Technol Inform. 2021 May 27;281:794-798. doi: 10.3233/SHTI210284. 1277
• Glaser M, Bruce NJ, Han SB, Wade RC (2021). Simulation of the Positive Inotropic Peptide S100A1ct in Aqueous Environment by Gaussian Accelerated Molecular Dynamics, J. Phys. Chem. B 125(18):4654-4666 1267
• Song C, Roller J, Ponce-Bobadilla AV, Palacio-Escat N, Saez-Rodriguez J, Heuveline V (2021). Spatial Effect on Separatrix of Two-Cell System and Parameter Sensitivity Analysis 1315
• Jin F, Gräter F (2021). How multisite phosphorylation impacts the conformations of intrinsically disordered proteins., PLoS Computational Biology,17(5):e1008939 1294
• Jayme A, Lösel P, Heuveline V (2021). Comparison of Machine Learning Methods for Predicting Employee Absences 1314
• Berger B, Amaral M, Kokh DB, Nunes-Alves A, Musil D, Heinrich T, Schröder M, Neil R, Wang J, Navratilova I, Bomke J, Elkins JM, Müller S, Frech M, Wade RC, Knapp S (2021). Structure-kinetic relationship reveals the mechanism of selectivity of FAK inhibitors over PYK2, Cell Chemical Biology 28(5):686-698.e7 1215
• Paiardi G, Milanesi M, Wade RC, D’Ursi P, Rusnati M (2021). A Bittersweet Computational Journey among Glycosaminoglycans, Biomolecules 11(5):739 1273
• Hirai R, Podsiadlowski P, Owocki SP, Schneider FR, Smith N (2021). Simulating the formation of ensuremathη Carinae’s surrounding nebula through unstable triple evolution and stellar merger-induced eruption, Monthly Notices of the Royal Astronomical Society 503(3):4276-4296 1312
• Haupt S, Zeilmann A, Ahadova A, Bläker H, Doeberitz MvK, Kloor M, Heuveline V (2021). Mathematical modeling of multiple pathways in colorectal carcinogenesis using dynamical systems with Kronecker structure 1316
• Vassella CC, Koch J, Henzi A, Jordan A, Waeber R, Iannaccone R, Charrière R (2021). From spontaneous to strategic natural window ventilation: Improving indoor air quality in Swiss schools, International Journal of Hygiene and Environmental Health, 234:113746 1363
• Brehmer JR, Gneiting T (2021). Scoring interval forecasts: Equal-tailed, shortest, and modal interval, Bernoulli, 27(3):1993–2010 1372
• Schulz B, Ayari ME, Lerch S, Baran S (2021). Post-processing numerical weather prediction ensembles for probabilistic solar irradiance forecasting, Solar Energy, 220:1016–1031 1380
• Gronow S, Collins CE, Sim SA, Röpke FK (2021). Double detonations of sub-M Ch CO white dwarfs: variations in Type Ia supernovae due to different core and He shell masses, A&A 649:A155 1427
• Farre J (2021). Borel and Volume Classes for Dense Representations of Discrete Groups, International Mathematics Research Notices,rnab078 1458
• Piras A, Gryn'ova G (2021). The Law of Attraction: Relating Computed Energetics of Physisorption with Performance of Graphene-Based Sensors for Nitroaromatic Contaminants, [Preprint] 1261
• Dey D, Marciano S, Nunes-Alves A, Kiss V, Wade RC, Schreiber G (2021). Line-FRAP, A Versatile Method to Measure Diffusion Rates In Vitro and In Vivo, Journal of Molecular Biology 433(9):166898 1224
• Addison BC, Wright DJ, Nicholson BA, Cale B, Mocnik T, Huber D, Plavchan P, Wittenmyer RA, Vanderburg A, Chaplin WJ, Chontos A, Clark JT, Eastman JD, Ziegler C, Brahm R, Carter BD, Clerte M, Espinoza N, Horner J, Bentley J, Jordán A, Kane SR, Kielkopf JF, Laychock E, Mengel MW, Okumura J, Stassun KG, Bedding TR, Bowler BP, Burnelis A, Blanco-Cuaresma S, Collins M, Crossfield I, Davis AB, Evensberget D, Heitzmann A, Howell SB, Law N, Mann AW, Marsden SC, Matson RA, O’Connor JH, Shporer A, Stevens C, Tinney CG, Tylor C, Wang S, Zhang H, Henning T, Kossakowski D, Ricker G, Sarkis P, Schlecker M, Torres P, Vanderspek R, Latham DW, Seager S, Winn JN, Jenkins JM, Mireles I, Rowden P, Pepper J, Daylan T, Schlieder JE, Collins KA, Collins KI, Tan T, Ball WH, Basu S, Buzasi DL, Campante TL, Corsaro E, González-Cuesta L, Davies GR, de Almeida L, do Nascimento J, García RA, Guo Z, Handberg R, Hekker S, Hey DR, Kallinger T, Kawaler SD, Kayhan C, S. Kuszlewicz J, Lund MN, Lyttle A, Mathur S, Miglio A, Mosser B, Nielsen MB, Serenelli AM, Aguirre VS, Themeßl N (2021). TOI-257b (HD 19916b): a warm sub-saturn orbiting an evolved F-type star, Monthly Notices of the Royal Astronomical Society 502(3):3704-3722 1365
• Dimitriadis T, Schnaitmann J (2021). Forecast encompassing tests for the expected shortfall, International Journal of Forecasting, 37(2):604–621 1373
• Morel B, Schade P, Lutteropp S, Williams TA, Szöllősi GJ, Stamatakis A (2021). SpeciesRax: A tool for maximum likelihood species tree inference from gene family trees under duplication, transfer, and loss, biorxiv;2021.03.29.437460v1,[Preprint] 1298
• Miralles A, Ducasse J, Brouillet S, Flouri T, Fujisawa T, Kapli P, Knowles LL, Kumari S, Stamatakis A, Sukumaran J, Lutteropp S, Vences M, Puillandre N (2021). SPART, a versatile and standardized data exchange format for species partition information, biorxiv;2021.03.22.435428v1,[Preprint] 1299
• Polsterer K, Lerch S, D'Isanto A (2021). From Photometric Redshifts to Improved Weather Forecasts: machine learning and proper scoring rules as a basis for interdisciplinary work 1473
• Hodcroft EB, Maio ND, Lanfear R, MacCannell DR, Minh BQ, Schmidt HA, Stamatakis A, Goldman N, Dessimoz C (2021). Want to track pandemic variants faster? Fix the bioinformatics bottleneck, Nature 591(7848):30-33 1302
• Piras A, Ehlert C, Gryn'ova G (2021). Sensing and sensitivity: Computational chemistry of graphene‐based sensors, WIREs Comput Mol Sci 1229
• Yu J, Hekker S, Bedding TR, Stello D, Huber D, Gizon L, Khanna S, Bi S (2021). Asteroseismology of luminous red giants with Kepler – II. Dependence of mass-loss on pulsations and radiation, Monthly Notices of the Royal Astronomical Society 501(4):5135-5148 1366
• Islam M, Zimmer A (2021). A flat torus theorem for convex co-compact actions of projective linear groups, J. London Math. Soc. 103(2):470-489 1460
• Stephens D, Herwig F, Woodward P, Denissenkov P, Andrassy R, Mao H (2021). 3D1D hydro-nucleosynthesis simulations. I. Advective-reactive post-processing method and its application to H ingestion into He-shell flash convection in rapidly accreting white dwarfs, Monthly Notices of the Royal Astronomical Society,stab500 1223
• Dimitriadis T, Gneiting T, Jordan AI (2021). Stable reliability diagrams for probabilistic classifiers, Proceedings of the National Academy of Sciences, 118(8):e2016191118 1374
• Zha J, Zhang Y, Xia K, Gräter F, Xia F (2021). Coarse-Grained Simulation of Mechanical Properties of Single Microtubules With Micrometer Length., Front Mol Biosci,7:632122. 1293
• Bracher J, Ray EL, Gneiting T, Reich NG (2021). Evaluating epidemic forecasts in an interval format, PLOS Computational Biology, 17(2):e1008618 1406
• Vogel P, Knippertz P, Gneiting T, Fink AH, Klar M, Schlueter A (2021). Statistical forecasts for the occurrence of precipitation outperform global models over northern tropical Africa, Geophysical Research Letters, 48(3):e2020GL091022 1407
• Kallinowski F, Ludwig Y, Löffler T, Vollmer M, Lösel P, Voß S, Görich J, Heuveline V, Nessel R (2021). Biomechanics applied to incisional hernia repair – Considering the critical and the gained resistance towards impacts related to pressure, Clinical Biomechanics 82:105253 1201
• Higl J, Müller E, Weiss A (2021). Calibrating core overshooting parameters with two-dimensional hydrodynamical simulations, A&A 646:A133 1249
• Belletti G (2021). The maximum volume of hyperbolic polyhedra, Trans. Amer. Math. Soc. 374(2):1125-1153 1455
• Schmiester L, Schalte Y, Bergmann FT, Camba T, Dudkin E, Egert J, Frohlich F, Fuhrmann L, Hauber AL, Kemmer S, Lakrisenko P, Loos C, Merkt S, Muller W, Pathirana D, Raimundez E, Refisch L, Rosenblatt M, Stapor PL, Stadter P, Wang D, Wieland FG, Banga JR, Timmer J, Villaverde AF, Sahle S, Kreutz C, Hasenauer J, Weindl D (2021). PEtab-Interoperable specification of parameter estimation problems in systems biology., PLoS Comput Biol. 2021 Jan 26;17(1):e1008646. doi: 10.1371/journal.pcbi.1008646. eCollection 2021 Jan. 1449
• Braun L, Nikas S, Song C, Heuveline V, Fröning H (2021). A Simple Model for Portable and Fast Prediction of Execution Time and Power Consumption of GPU Kernels, ACM Trans. Archit. Code Optim. 18(1):1-25 1203
• Hübner L, Kozlov AM, Hespe D, Sanders P, Stamatakis A (2021). Exploring Parallel MPI Fault Tolerance Mechanisms for Phylogenetic Inference with RAxML-NG, biorxiv;2021.01.15.426773v1,[Preprint] 1301
• Salo-Ahen OMH, Alanko I, Bhadane R, Bonvin AMJJ, Honorato RV, Hossain S, Juffer AH, Kabedev A, Lahtela-Kakkonen M, Larsen AS, Lescrinier E, Marimuthu P, Mirza MU, Mustafa G, Nunes-Alves A, Pantsar T, Saadabadi A, Singaravelu K, Vanmeert M (2021). Molecular Dynamics Simulations in Drug Discovery and Pharmaceutical Development, Processes 9(1):71 1162
• Strube M (2021). Computerwissenschaften und The Circle — The Circle und Computerwissenschaften, In Kempter, Klaus und Martina Engelbrecht (Eds.): Krise(n) der Moderne. Über Literatur und Zeitdiagnostik. Universitätsverlag Winter, Heidelberg, Germany. 451-460. 1167
• Schneider F, Podsiadlowski P, Müller B (2021). Pre-supernova evolution, compact-object masses, and explosion properties of stripped binary stars, A&A 645:A5 1179
• Schween N, Gerstner P, Meyer-Hübner N, Heuveline V (2021). New Time Step Strategy for Multi-period Optimal Power Flow Problems, Mathematical Modeling, Simulation and Optimization for Power Engineering and Management 34:199-217,Springer International Publishing 1198
• Dohrke J (2021). Molecular mechanisms of AMPAR modulation by auxiliary subunits (Master's Thesis), Molecular Biotechnology, Faculty of Biosciences, Ruprecht-Karls University, Heidelberg, 2021, Ariane Nunes-Alves (HITS Tutor) and Rebecca C. Wade 1207
• Rey M, Weidemann A, Wittig U, Dudas D, Ghosh S, Golebiewski M, Hu X, Müller W (2021). FAST, ADAPTED, CURATED FAIR DATA FOR COVID-19 RESEARCH 1212
• Moreau CA, Quadt KA, Piirainen H, Kumar H, Bhargav SP, Strauss L, Tolia NH, Wade RC, Spatz JP, Kursula I, Frischknecht F (2021). A function of profilin in force generation during malaria parasite motility that is independent of actin binding, J Cell Sci 134(5):jcs233775 1214
• Bowden J, Crowley D, Davis J, Friedl S, Rovi C, Tillmann S (2021). Open Problems in the Topology of Manifolds, 2019-20 MATRIX Annals 4:647-659,Springer International Publishing 1220
• Mostert RIJ, Duncan KJ, Röttgering HJA, Polsterer KL, Best PN, Brienza M, Brüggen M, Hardcastle MJ, Jurlin N, Mingo B, Morganti R, Shimwell T, Smith D, Williams WL (2021). Unveiling the rarest morphologies of the LOFAR Two-metre Sky Survey radio source population with self-organised maps, A&A 645:A89 1225
• Ferrand G, Warren DC, Ono M, Nagataki S, Röpke FK, Seitenzahl IR, Lach F, Iwasaki H, Sato T (2021). From Supernova to Supernova Remnant: Comparison of Thermonuclear Explosion Models, ApJ 906(2):93 1231
• Ganotra GK, Nunes-Alves A, Wade RC (2021). A Protocol to Use Comparative Binding Energy Analysis to Estimate Drug-Target Residence Time, In "Protein-Ligand Interactions and Drug Design", Methods in Molecular Biology (MIMB), 2266:171-186 1252
• López F, Pozzetti B, Trettel S, Strube M, Wienhard A (2021). Symmetric Spaces for Graph Embeddings: A Finsler-Riemannian Approach, In Proceedings of the 38th International Conference on Machine Learning 1266
• Nunes-Alves A, Kokh DB, Wade RC (2021). Ligand unbinding mechanisms and kinetics for T4 lysozyme mutants from τRAMD simulations, Current Research in Structural Biology 3:106-111 1268
• Plier J, Savarino F, Kočvara M, Petra S (2021). First-Order Geometric Multilevel Optimization for Discrete Tomography, Scale Space and Variational Methods in Computer Vision 12679:191-203,Springer International Publishing 1304
• Maag D, Putzu M, Gómez-Flores CL, Gräter F, Elstner M, Kubař T (2021). Electrostatic interactions contribute to the control of intramolecular thiol–disulfide isomerization in a protein, Phys Chem Chem Phys,23(46):26366-26375. 1320
• Baran Á, Lerch S, Ayari ME, Baran S (2021). Machine learning for total cloud cover prediction, Neural Computing and Applications, 33(7):2605–2620 1388
• Krüger F, Lerch S, Thorarinsdottir T, Gneiting T (2021). Predictive inference based on Markov chain Monte Carlo output, International Statistical Review, 89(2):274–301 1409
• Marinis PD (2021). Assessing ML-database augmentation approaches for Druggability Score calculations in TRAPP-pocket (Bachelor's Thesis), Molecular Biotechnology, Faculty of Biosciences, Ruprecht-Karls University, Heidelberg, 2021, Stefan Richter (HITS Tutor) and Rebecca C. Wade 1441
• Messner L (2021). Comparison of ligand docking to the AMPAR-TARP interaction site between different isoforms (Bachelor's Thesis), Molecular Biotechnology, Faculty of Biosciences, Ruprecht-Karls University, Heidelberg, 2021, Giulia D’Arrigo (HITS Tutor) and Rebecca C. Wade 1442
• Han SB (2021). Multi-Resolution Simulation Study of CYP 2B4 to Investigate Complex Formation with Human NADPH-Cytochrome P450 Oxidoreductase in Lipid Bilayer (Master's Thesis), Molecular Biosciences, Faculty of Biosciences, Ruprecht-Karls University, Heidelberg, 2021, Goutam Mukherjee (HITS Tutor) and Rebecca C. Wade 1443
• De M (2021). The effects of the linker-DNA on linker histone positioning: a single-pair FRET study from mono to trichromatosomes (Doctoral Thesis), Combined Faculty for the Natural Sciences and Mathematics, Ruprecht-Karls University, Heidelberg, 2021, Katalin Toth (DKFZ) and Rebecca C. Wade (HITS Tutor) 1444
• Lopez F, Pozzetti B, Trettel S, Strube M, Wienhard A (2021). Symmetric Spaces for Graph Embeddings: A Finsler-Riemannian Approach, In Proceedings of the 38th International Conference on Machine Learning, vol. 139 of Proceedings of Machine Learning Research, pp. 7090–7101, Eds: Meila, Marina and Zhang, Tong, PMLR 1463
• Randecker A, Tiozzo G (2021). Cusp excursion in hyperbolic manifolds and singularity of harmonic measure, JMD 17(0):183 1464
• Spitz D, Berges J, Oberthaler M, Wienhard A (2021). Finding self-similar behavior in quantum many-body dynamics via persistent homology, SciPost Phys. 11(3),060 1466
• Kwon T, Tekin B, Stühmer J, Bogo F, Pollefeys M (2021). H2o: Two hands manipulating objects for first person interaction recognition, In Proceedings of the IEEE/CVF International Conference on Computer Vision, pp. 10138–10148 1517