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"Emmanuelle Bignon" + ], + "GROUPS": [ + "Delta team, Inria center at the University of Lorraine", + "Laboratoire de Physique et Chimie Theoriques" + ], + "CONTACT": "emmanuelle.bignon@univ-lorraine.fr", + "PROGRAM": "NAMD", + "VERSION": "3.0", + "TYPE": "trajectory", + "METHOD": "Classical MD", + "LICENSE": "Apache License 2.0", + "LINKCENSE": "https://www.apache.org/licenses/LICENSE-2.0", + "CITATION": "Karami, Y., & Bignon, E. (2024). Cysteine hyperoxidation rewires communication pathways in the nucleosome and destabilizes the dyad. 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file mode 100644 index 0000000000000000000000000000000000000000..49dd21c24df67b2d710b88855e1ebc063138571c --- /dev/null +++ b/A00KE/project.json @@ -0,0 +1,1447 @@ +{ + "accession": "A00KE", + "published": true, + "metadata": { + "NAME": "DynaRepo 1KX5_csn", + "DESCRIPTION": "Classical MD simulations, 5 replicas of 2000 ns, nucleosome core particle with alpha-satellite DNA sequence and one S-nitrosylated H3C110, PDB id 1KX5", + "AUTHORS": [ + "Yasaman Karami", + "Roy Gonzalez-Aleman", + "Mailys Duch", + "Yuya Qiu", + "Yani Kedjar", + "Emmanuelle Bignon" + ], + "GROUPS": [ + "Delta team, Inria center at the University of Lorraine", + "Laboratoire de Physique et Chimie Theoriques" + ], + "CONTACT": "emmanuelle.bignon@univ-lorraine.fr", + "PROGRAM": "Amber", + "VERSION": "20", + "TYPE": "trajectory", + "METHOD": "Classical MD", + "LICENSE": "Apache License 2.0", + "LINKCENSE": "https://www.apache.org/licenses/LICENSE-2.0", + "CITATION": "Karami, Y., Gonzalez-Aleman, R., Duch, M., Qiu, Y., 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Histone H3 as a redox switch in the nucleosome core particle insights from molecular modeling. bioRxiv, 2024-10, doi.org/10.1101/2024.10.07.616940", + "THANKS": "DynaRepo Acknowledgements HPC resources from GENCI-IDRIS (Grant 2023-A0150714577) and EXPLOR (Grant 2019CP-MXX0983)", + "LINKS": null, + "PDBIDS": [], + "FORCED_REFERENCES": null, + "REFERENCES": [ + "P84233", + "P62799", + "P06897", + "P02281" + ], + "INPUT_LIGANDS": null, + "LIGANDS": [], + "LIGANDNAMES": null, + "PROTSEQ": [ + "SGRGKGGKGLGKGGAKRHRKVLRDNIQGITKPAIRRLARRGGVKRISGLIYEETRGVLKVFLENVIRDAVTYTEHAKRKTVTAMDVVYALKRQGRTLYGFGG", + "ARTKQTARKSTGGKAPRKQLATKAARKSAPATGGVKKPHRYRPGTVALREIRRYQKSTELLIRKLPFQRLVREIAQDFKTDLRFQSSAVMALQEASEAYLVALFEDTNLXAIHAKRVTIMPKDIQLARRIRGERA", + "PEPAKSAPAPKKGSKKAVTKTQKKDGKKRRKTRKESYAIYVYKVLKQVHPDTGISSKAMSIMNSFVNDVFERIAGEASRLAHYNKRSTITSREIQTAVRLLLPGELAKHAVSEGTKAVTKYTSAK", + 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Histone H3 as a redox switch in the nucleosome core particle insights from molecular modeling. bioRxiv, 2024-10, doi.org/10.1101/2024.10.07.616940", + "THANKS": "DynaRepo Acknowledgements HPC resources from GENCI-IDRIS (Grant 2023-A0150714577) and EXPLOR (Grant 2019CP-MXX0983)", + "LINKS": null, + "PDBIDS": [ + "1KX5" + ], + "FORCED_REFERENCES": null, + "REFERENCES": [ + "P84233", + "P62799", + "P06897", + "P02281" + ], + "INPUT_LIGANDS": null, + "LIGANDS": [], + "LIGANDNAMES": null, + "PROTSEQ": [ + "ARTKQTARKSTGGKAPRKQLATKAARKSAPATGGVKKPHRYRPGTVALREIRRYQKSTELLIRKLPFQRLVREIAQDFKTDLRFQSSAVMALQEASEAYLVALFEDTNLXAIHAKRVTIMPKDIQLARRIRGERA", + "SGRGKGGKGLGKGGAKRHRKVLRDNIQGITKPAIRRLARRGGVKRISGLIYEETRGVLKVFLENVIRDAVTYTEHAKRKTVTAMDVVYALKRQGRTLYGFGG", + "SGRGKQGGKTRAKAKTRSSRAGLQFPVGRVHRLLRKGNYAERVGAGAPVYLAAVLEYLTAEILELAGNAARDNKKTRIIPRHLQLAVRNDEELNKLLGRVTIAQGGVLPNIQSVLLPKKTESSKSKSK", + 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