Datasets

The following list of datasets is roughly sorted in reverse chronological order, with the most recent ones listed first. It is updated regularly to include new datasets as they are created and published. Some data, particularly molecular dynamics trajectories, are currently only available upon request. These data are not publicly available at this time, as further efforts are underway in the laboratory to make molecular dynamics data widely available and to establish appropriate best practises, which is ongoing.

All datasets in this list are referenced using a Digital Object Identifier (DOI), which is a persistent identifier that allows for the reliable and persistent citing of digital objects such as datasets.

The list itself is also a dataset that can be cited using the following DOI: 10.6084/m9.figshare.21779627. The present document is version 3 of the dataset list dated 11th of january 2023.

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List of datasets

SET1: Electrostatic field lines stream powerfully from the active site of outer membrane protease t (ompt) by Marc Baaden, 2023 (10.6084/M9.FIGSHARE.21867954)

SET2: Fast and interactive positioning of proteins within membranes by André LANREZAC, Benoist LAURENT, Hubert SANTUZ, Nicolas FÉREY, and Marc BAADEN, 2022 (10.57745/NSHIWZ)

SET3: Impala_algorithms.zip by André LANREZAC, Benoist LAURENT, Hubert SANTUZ, Nicolas FÉREY, and Marc BAADEN, 2022 (10.57745/3BBBTW)

SET4: Ryanodine receptor model exploration in virtual reality with unitymol by Marc Baaden, 2021 (10.6084/M9.FIGSHARE.17032400.V1)

SET5: Screen captures illustrating and depicting em densities of the ace2 (pdb id 6cs2) model by Marc Baaden and Xavier Martinez, 2021 (10.6084/M9.FIGSHARE.13643057.V1)

SET6: Unitymol demo movie showing custom user-added menus by Marc Baaden and Xavier Martinez, 2021 (10.6084/M9.FIGSHARE.13664348.V1)

SET7: Unitymol demo on generating 360 degree videos by Marc Baaden and Xavier Martinez, 2021 (10.6084/M9.FIGSHARE.13664375.V1)

SET8: Ccdc 2015548: experimental crystal structure determination by Huang, Li-Bo, Hardiagon, Arthur, Kocsis, Istvan, Jegu, Cristina-Alexandra, Deleanu, Mihai, Gilles, Arnaud, van der Lee, Arie, Sterpone, Fabio, Baaden, Marc, and Barboiu, Mihail, 2021 (10.5517/CCDC.CSD.CC25NBPW)

SET9: Ccdc 2015549: experimental crystal structure determination by Huang, Li-Bo, Hardiagon, Arthur, Kocsis, Istvan, Jegu, Cristina-Alexandra, Deleanu, Mihai, Gilles, Arnaud, van der Lee, Arie, Sterpone, Fabio, Baaden, Marc, and Barboiu, Mihail, 2021 (10.5517/CCDC.CSD.CC25NBQX)

SET10: Ccdc 2015550: experimental crystal structure determination by Huang, Li-Bo, Hardiagon, Arthur, Kocsis, Istvan, Jegu, Cristina-Alexandra, Deleanu, Mihai, Gilles, Arnaud, van der Lee, Arie, Sterpone, Fabio, Baaden, Marc, and Barboiu, Mihail, 2021 (10.5517/CCDC.CSD.CC25NBRY)

SET11: Ccdc 2015551: experimental crystal structure determination by Huang, Li-Bo, Hardiagon, Arthur, Kocsis, Istvan, Jegu, Cristina-Alexandra, Deleanu, Mihai, Gilles, Arnaud, van der Lee, Arie, Sterpone, Fabio, Baaden, Marc, and Barboiu, Mihail, 2021 (10.5517/CCDC.CSD.CC25NBSZ)

SET12: Bam93/fair_covid_molvisexp: pre-release for our prepriint by Marc Baaden, 2020 (10.5281/ZENODO.4007911)

SET13: Simple structural views of the sars spike glycoprotein complex with human angiotensin-converting enzyme 2 (ace2) by Marc Baaden and Xavier Martinex, 2020 (10.5281/ZENODO.3999339)

SET14: Drug molecules binding to covid-19 main protease by Marc Baaden and Xavier Martinez, 2020 (10.6084/M9.FIGSHARE.12860069)

SET15: Sars-cov-2 main protease 3d print model by Marc Baaden and Xavier Martinez, 2020 (10.6084/M9.FIGSHARE.12867314)

SET16: Sars-cov-2 main protease 3d print model by Marc Baaden and Xavier Martinez, 2020 (10.6084/M9.FIGSHARE.12867314.V1)

SET17: Screen captures illustrating molecular 3d model sharing through sketchfab, google poly and nih print exchange by Marc Baaden and Xavier Martinez, 2020 (10.6084/M9.FIGSHARE.12881606)

SET18: Spike-ace2 interaction overview by Marc Baaden and Xavier Martinez, 2020 (10.6084/M9.FIGSHARE.12866981)

SET19: Spike-ace2 interaction overview by Marc Baaden and Xavier Martinez, 2020 (10.6084/M9.FIGSHARE.12866981.V2)

SET20: Unitymol annotations and measurements walkthrough video by Marc Baaden and Xavier Martinez, 2020 (10.6084/M9.FIGSHARE.13385957)

SET21: Unitymol covid19 spike protein 360 video by Marc Baaden and Xavier Martinez, 2020 (10.6084/M9.FIGSHARE.12894038)

SET22: Unitymol tour functionality walkthrough video by Marc Baaden and Xavier Martinez, 2020 (10.6084/M9.FIGSHARE.13386374)

SET23: Unitymol_1.1.1_rt_zmqcommands by Marc Baaden and Xavier Martinez, 2020 (10.6084/M9.FIGSHARE.12866804)

SET24: Unitymol_1.1.1_rt_zmqcommands_win64 by Marc Baaden and Xavier Martinez, 2020 (10.6084/M9.FIGSHARE.13050770.V1)

SET25: Unitymol_1.1.3beta_vr_win64.7z by Marc Baaden and Xavier Martinez, 2020 (10.6084/M9.FIGSHARE.13238081.V1)

SET26: Faircovid_bioinfo1.png by Marc Baaden and Xavier Martinez, 2020 (10.6084/M9.FIGSHARE.12894077)

SET27: Ccdc 1560915: experimental crystal structure determination by Istvan Kocsis, Mirco Sorci, Heather Vanselous, Samuel Murail, Staphanie E. Sanders, Erol Licsandru, Yves-Marie Legrand, Arie Van Der Lee, Marc Baaden, Poul B. Petersen, Georges Belfort, and Mihail Barboiu, 2018 (10.5517/CCDC.CSD.CC1PD83G)

SET28: Ccdc 1560916: experimental crystal structure determination by Istvan Kocsis, Mirco Sorci, Heather Vanselous, Samuel Murail, Staphanie E. Sanders, Erol Licsandru, Yves-Marie Legrand, Arie Van Der Lee, Marc Baaden, Poul B. Petersen, Georges Belfort, and Mihail Barboiu, 2018 (10.5517/CCDC.CSD.CC1PD84H)

SET29: Ccdc 1560917: experimental crystal structure determination by Istvan Kocsis, Mirco Sorci, Heather Vanselous, Samuel Murail, Staphanie E. Sanders, Erol Licsandru, Yves-Marie Legrand, Arie Van Der Lee, Marc Baaden, Poul B. Petersen, Georges Belfort, and Mihail Barboiu, 2018 (10.5517/CCDC.CSD.CC1PD85J)

SET30: Ccdc 1480254: experimental crystal structure determination by Erol Licsandru, Istvan Kocsis, Yue-Xiao Shen, Samuel Murail, Yves-Marie Legrand, Arie Van Der Lee, Daniel Tsai, Marc Baaden, Manish Kumar, and Mihail Barboiu, 2016 (10.5517/CCDC.CSD.CC1LPB4R)

SET31: Ccdc 1480255: experimental crystal structure determination by Erol Licsandru, Istvan Kocsis, Yue-Xiao Shen, Samuel Murail, Yves-Marie Legrand, Arie Van Der Lee, Daniel Tsai, Marc Baaden, Manish Kumar, and Mihail Barboiu, 2016 (10.5517/CCDC.CSD.CC1LPB5S)

SET32: Ccdc 1480256: experimental crystal structure determination by Erol Licsandru, Istvan Kocsis, Yue-Xiao Shen, Samuel Murail, Yves-Marie Legrand, Arie Van Der Lee, Daniel Tsai, Marc Baaden, Manish Kumar, and Mihail Barboiu, 2016 (10.5517/CCDC.CSD.CC1LPB6T)

SET33: Ccdc 1480257: experimental crystal structure determination by Erol Licsandru, Istvan Kocsis, Yue-Xiao Shen, Samuel Murail, Yves-Marie Legrand, Arie Van Der Lee, Daniel Tsai, Marc Baaden, Manish Kumar, and Mihail Barboiu, 2016 (10.5517/CCDC.CSD.CC1LPB7V)

SET34: Ccdc 1480258: experimental crystal structure determination by Erol Licsandru, Istvan Kocsis, Yue-Xiao Shen, Samuel Murail, Yves-Marie Legrand, Arie Van Der Lee, Daniel Tsai, Marc Baaden, Manish Kumar, and Mihail Barboiu, 2016 (10.5517/CCDC.CSD.CC1LPB8W)

SET35: Ccdc 1480259: experimental crystal structure determination by Erol Licsandru, Istvan Kocsis, Yue-Xiao Shen, Samuel Murail, Yves-Marie Legrand, Arie Van Der Lee, Daniel Tsai, Marc Baaden, Manish Kumar, and Mihail Barboiu, 2016 (10.5517/CCDC.CSD.CC1LPB9X)

SET36: Ccdc 141999: experimental crystal structure determination by M. Baaden, G. Wipff, M.R. Yaftian, M. Burgard, and D. Matt, 2000 (10.5517/CC4RRM7)