Aldaketak
On 2022(e)ko abuztuaren 11(a) 12:58:45 (+1000),
- 
  Changed title to Muraymycin-MraY complex in lipid bilayer (previously muramycin-mray-dppc_1_of_2) 
- 
  Updated description of Muraymycin-MraY complex in lipid bilayer to Muraymycin in complex with MraY from Aquifex aeolicus embeded in a DPPC lipid bilayer ChemMedChem 2020, 15, 1429 – 1438 
- 
  Added the following tags to Muraymycin-MraY complex in lipid bilayer 
- 
  Added resource LIG.itp to Muraymycin-MraY complex in lipid bilayer 
- 
  Added resource md01_out.gro to Muraymycin-MraY complex in lipid bilayer 
- 
  Added resource System_noWat.pdb to Muraymycin-MraY complex in lipid bilayer 
- 
  Added resource System.top to Muraymycin-MraY complex in lipid bilayer 
- 
  Added resource DPPC_512.gro to Muraymycin-MraY complex in lipid bilayer 
- 
  Added resource Protein.itp to Muraymycin-MraY complex in lipid bilayer 
- 
  Added resource md01.log to Muraymycin-MraY complex in lipid bilayer 
- 
  Added resource DPPC.itp to Muraymycin-MraY complex in lipid bilayer 
- 
  Added resource System.gro to Muraymycin-MraY complex in lipid bilayer 
- 
  Added resource md01.gro to Muraymycin-MraY complex in lipid bilayer 
- 
  Added resource md01.edr to Muraymycin-MraY complex in lipid bilayer 
- 
  Added resource md01.mdp to Muraymycin-MraY complex in lipid bilayer 
- 
  Added resource md01_noWat.pdb to Muraymycin-MraY complex in lipid bilayer 
- 
  Added resource md01_out.xtc to Muraymycin-MraY complex in lipid bilayer 
              
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| 10 | "license_title": null, | 10 | "license_title": null, | ||
| 11 | "maintainer": null, | 11 | "maintainer": null, | ||
| 12 | "maintainer_email": null, | 12 | "maintainer_email": null, | ||
| 13 | "metadata_created": "2022-08-11T02:57:45.134127", | 13 | "metadata_created": "2022-08-11T02:57:45.134127", | ||
| n | 14 | "metadata_modified": "2022-08-11T02:57:45.134132", | n | 14 | "metadata_modified": "2022-08-11T02:58:45.500255", | 
| 15 | "name": "muramycin-mray-dppc_1_of_2", | 15 | "name": "muramycin-mray-dppc_1_of_2", | ||
| n | 16 | "notes": null, | n | 16 | "notes": "Muraymycin in complex with MraY from Aquifex aeolicus | 
| 17 | embeded in a DPPC lipid bilayer ChemMedChem 2020, 15, 1429 \u2013 | ||||
| 18 | 1438", | ||||
| 17 | "num_resources": 0, | 19 | "num_resources": 14, | ||
| 18 | "num_tags": 0, | 20 | "num_tags": 12, | ||
| 19 | "organization": { | 21 | "organization": { | ||
| 20 | "approval_status": "approved", | 22 | "approval_status": "approved", | ||
| 21 | "created": "2022-01-21T07:09:21.992540", | 23 | "created": "2022-01-21T07:09:21.992540", | ||
| 22 | "description": "Our research encompasses:\r\n\u2022\tDevelopment | 24 | "description": "Our research encompasses:\r\n\u2022\tDevelopment | ||
| 23 | and validation of force field parameters for bio and organic molecules | 25 | and validation of force field parameters for bio and organic molecules | ||
| 24 | and their applications in structure validation and drug | 26 | and their applications in structure validation and drug | ||
| 25 | design\r\n\u2022\tValidation of how a drug molecule binds to its | 27 | design\r\n\u2022\tValidation of how a drug molecule binds to its | ||
| 26 | therapeutic target at an atomic level\r\n\u2022\tMolecular Dynamics | 28 | therapeutic target at an atomic level\r\n\u2022\tMolecular Dynamics | ||
| 27 | Simulations, Quantum Mechanical and Free Energy Calculations to | 29 | Simulations, Quantum Mechanical and Free Energy Calculations to | ||
| 28 | reconcile, complement and guide experiments\r\n\u2022\tFree energy | 30 | reconcile, complement and guide experiments\r\n\u2022\tFree energy | ||
| 29 | calculations in drug design", | 31 | calculations in drug design", | ||
| 30 | "id": "ad00bc20-72ca-45c4-9b9b-21e3426751c6", | 32 | "id": "ad00bc20-72ca-45c4-9b9b-21e3426751c6", | ||
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| 35 | "state": "active", | 37 | "state": "active", | ||
| 36 | "title": "Malde Group Griffith University", | 38 | "title": "Malde Group Griffith University", | ||
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| 44 | "state": "active", | 383 | "state": "active", | ||
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| 46 | "title": "muramycin-mray-dppc_1_of_2", | 385 | { | ||
| 386 | "display_name": "54A7", | ||||
| 387 | "id": "186c2258-e1ec-4d82-943e-14c6c00ec855", | ||||
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| 392 | { | ||||
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| 396 | "state": "active", | ||||
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| 398 | }, | ||||
| 399 | { | ||||
| 400 | "display_name": "MraY Protein", | ||||
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| 402 | "name": "MraY Protein", | ||||
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| 406 | { | ||||
| 407 | "display_name": "Muramycin", | ||||
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| 409 | "name": "Muramycin", | ||||
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| 416 | "name": "No. atoms at least 10000", | ||||
| 417 | "state": "active", | ||||
| 418 | "vocabulary_id": null | ||||
| 419 | }, | ||||
| 420 | { | ||||
| 421 | "display_name": "PDB 5CKR", | ||||
| 422 | "id": "5ae63378-46a3-4e10-83e8-ddd39bb67c93", | ||||
| 423 | "name": "PDB 5CKR", | ||||
| 424 | "state": "active", | ||||
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| 426 | }, | ||||
| 427 | { | ||||
| 428 | "display_name": "Simulation time at least 10 ns", | ||||
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| 430 | "name": "Simulation time at least 10 ns", | ||||
| 431 | "state": "active", | ||||
| 432 | "vocabulary_id": null | ||||
| 433 | }, | ||||
| 434 | { | ||||
| 435 | "display_name": "barostat is Berendsen", | ||||
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| 437 | "name": "barostat is Berendsen", | ||||
| 438 | "state": "active", | ||||
| 439 | "vocabulary_id": null | ||||
| 440 | }, | ||||
| 441 | { | ||||
| 442 | "display_name": "lipid bilayer DPPC", | ||||
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| 444 | "name": "lipid bilayer DPPC", | ||||
| 445 | "state": "active", | ||||
| 446 | "vocabulary_id": null | ||||
| 447 | }, | ||||
| 448 | { | ||||
| 449 | "display_name": "replicate-1 of 2", | ||||
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| 451 | "name": "replicate-1 of 2", | ||||
| 452 | "state": "active", | ||||
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| 454 | }, | ||||
| 455 | { | ||||
| 456 | "display_name": "solvent-H2O", | ||||
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| 458 | "name": "solvent-H2O", | ||||
| 459 | "state": "active", | ||||
| 460 | "vocabulary_id": null | ||||
| 461 | }, | ||||
| 462 | { | ||||
| 463 | "display_name": "thermostat is Berendsen", | ||||
| 464 | "id": "4fb82905-f20b-444e-9ba9-93e5d793c273", | ||||
| 465 | "name": "thermostat is Berendsen", | ||||
| 466 | "state": "active", | ||||
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| 468 | } | ||||
| 469 | ], | ||||
| 470 | "title": "Muraymycin-MraY complex in lipid bilayer", | ||||
| 47 | "type": "dataset", | 471 | "type": "dataset", | ||
| 48 | "url": null, | 472 | "url": null, | ||
| 49 | "version": null | 473 | "version": null | ||
| 50 | } | 474 | } | 
