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- 87076787-5876-423a-aa6f-fe5aa9beaf44 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. "membane_MD"" assertion.
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- 87076787-5876-423a-aa6f-fe5aa9beaf44 dateCreated "2022-03-22 02:18:15.453143+00:00" assertion.
- 87076787-5876-423a-aa6f-fe5aa9beaf44 creation_mode "MANUAL" assertion.
- 87076787-5876-423a-aa6f-fe5aa9beaf44 cite-as "Nathalie Reuter. "2013_Grauffel_etal_JACS." ROHub. Mar 22 ,2022. https://w3id.org/ro-id/87076787-5876-423a-aa6f-fe5aa9beaf44." assertion.
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- 87076787-5876-423a-aa6f-fe5aa9beaf44 name "2013_Grauffel_etal_JACS" assertion.
- 87076787-5876-423a-aa6f-fe5aa9beaf44 contentUrl "https://api.rohub.org/api/ros/87076787-5876-423a-aa6f-fe5aa9beaf44/crate/download/" assertion.
- 87076787-5876-423a-aa6f-fe5aa9beaf44 creator mailto:georgehadib@gmail.com assertion.
- 87076787-5876-423a-aa6f-fe5aa9beaf44 dateModified "2025-03-05 00:45:27.291274+00:00" assertion.
- 87076787-5876-423a-aa6f-fe5aa9beaf44 datePublished "2022-03-22 02:18:15.453143+00:00" assertion.
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- 87076787-5876-423a-aa6f-fe5aa9beaf44 license no-permission assertion.
- 87076787-5876-423a-aa6f-fe5aa9beaf44 author mailto:nathalie.reuter@rohub.com assertion.