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Norstore. https://doi.org/10.11582/2021.00102 https://w3id.org/ro-id/87076787-5876-423a-aa6f-fe5aa9beaf44/resources/4b433638-ba21-457e-99fc-d246ec48ef65 http://purl.org/dc/terms/rightsHolder Nathalie Reuter https://w3id.org/ro-id/87076787-5876-423a-aa6f-fe5aa9beaf44/resources/4b433638-ba21-457e-99fc-d246ec48ef65 http://purl.org/dc/terms/type Simulation https://w3id.org/ro-id/87076787-5876-423a-aa6f-fe5aa9beaf44/resources/4b433638-ba21-457e-99fc-d246ec48ef65 http://schema.org/author mailto:georgehadib@gmail.com https://w3id.org/ro-id/87076787-5876-423a-aa6f-fe5aa9beaf44/resources/4b433638-ba21-457e-99fc-d246ec48ef65 http://schema.org/contentUrl https://archive.sigma2.no/pages/public/datasetDetail.jsf?id=10.11582/2021.00102 https://w3id.org/ro-id/87076787-5876-423a-aa6f-fe5aa9beaf44/resources/4b433638-ba21-457e-99fc-d246ec48ef65 http://schema.org/creator mailto:georgehadib@gmail.com https://w3id.org/ro-id/87076787-5876-423a-aa6f-fe5aa9beaf44/resources/4b433638-ba21-457e-99fc-d246ec48ef65 http://schema.org/dateCreated 2021-11-22 00:00:00 https://w3id.org/ro-id/87076787-5876-423a-aa6f-fe5aa9beaf44/resources/4b433638-ba21-457e-99fc-d246ec48ef65 http://schema.org/dateModified 2022-03-22 02:18:35.998059+00:00 https://w3id.org/ro-id/87076787-5876-423a-aa6f-fe5aa9beaf44/resources/4b433638-ba21-457e-99fc-d246ec48ef65 http://schema.org/description Three folders are included in the datasets: 1. "imm1": All IMM1-GC simulations stored in the following directories. Organisation is always the same: - DCD files can be found in the scr directory, 6 starting orientations (1 to 6) and 3 replicas of each ("", "bis" and "ter") : thuri_{1,2,3,4,5,6}_{40,40_bis,40_ter}.dcd, - PDB CRD PSF files are TGZ compressed : pdb_files.tar / crd_files.tar / psf_files.tar; 2. "water_MD": Simulations in WATER of PIPLC Thuri (Built from 2OR2 and 3EA1 files), 3 x 20ns each : - wt_thuri_-_-combi_2or2_3ea1 : Wild type - y248a_thuri_-_-combi_2or2_3ea1 : Tyr248Ala mutant. "correl" and "fluct" directories contain data files with comparison of atomic fluctuations and correlations between the two sets of simulations 3. 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