Changes
On August 11, 2022 at 12:58:45 PM +1000,
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Changed title to Muraymycin-MraY complex in lipid bilayer (previously muramycin-mray-dppc_1_of_2)
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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
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Added the following tags to Muraymycin-MraY complex in lipid bilayer
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Added resource System.gro to Muraymycin-MraY complex in lipid bilayer
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Added resource System.top to Muraymycin-MraY complex in lipid bilayer
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Added resource Protein.itp to Muraymycin-MraY complex in lipid bilayer
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Added resource md01.mdp to Muraymycin-MraY complex in lipid bilayer
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Added resource md01_noWat.pdb to Muraymycin-MraY complex in lipid bilayer
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Added resource md01_out.gro to Muraymycin-MraY complex in lipid bilayer
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Added resource DPPC_512.gro to Muraymycin-MraY complex in lipid bilayer
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Added resource md01.edr to Muraymycin-MraY complex in lipid bilayer
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Added resource LIG.itp to Muraymycin-MraY complex in lipid bilayer
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Added resource md01.gro to Muraymycin-MraY complex in lipid bilayer
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Added resource md01_out.xtc to Muraymycin-MraY complex in lipid bilayer
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Added resource md01.log to Muraymycin-MraY complex in lipid bilayer
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Added resource DPPC.itp to Muraymycin-MraY complex in lipid bilayer
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Added resource System_noWat.pdb to Muraymycin-MraY complex in lipid bilayer
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2 | "author": null, | 2 | "author": null, | ||
3 | "author_email": null, | 3 | "author_email": null, | ||
4 | "creator_user_id": "26e9b37a-a639-46f2-9a41-f9295eef2db8", | 4 | "creator_user_id": "26e9b37a-a639-46f2-9a41-f9295eef2db8", | ||
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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", | ||
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35 | "state": "active", | 37 | "state": "active", | ||
36 | "title": "Malde Group Griffith University", | 38 | "title": "Malde Group Griffith University", | ||
37 | "type": "organization" | 39 | "type": "organization" | ||
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t | 45 | "tags": [], | t | 384 | "tags": [ |
46 | "title": "muramycin-mray-dppc_1_of_2", | 385 | { | ||
386 | "display_name": "54A7", | ||||
387 | "id": "186c2258-e1ec-4d82-943e-14c6c00ec855", | ||||
388 | "name": "54A7", | ||||
389 | "state": "active", | ||||
390 | "vocabulary_id": null | ||||
391 | }, | ||||
392 | { | ||||
393 | "display_name": "GROMOS", | ||||
394 | "id": "9bb1d329-8f1c-4912-b4bf-e8a60edb401b", | ||||
395 | "name": "GROMOS", | ||||
396 | "state": "active", | ||||
397 | "vocabulary_id": null | ||||
398 | }, | ||||
399 | { | ||||
400 | "display_name": "MraY Protein", | ||||
401 | "id": "196b172c-00a8-43ba-8f8c-63e8f255f05a", | ||||
402 | "name": "MraY Protein", | ||||
403 | "state": "active", | ||||
404 | "vocabulary_id": null | ||||
405 | }, | ||||
406 | { | ||||
407 | "display_name": "Muramycin", | ||||
408 | "id": "8548ac58-e6aa-4194-a93b-dc9a4c9b0adb", | ||||
409 | "name": "Muramycin", | ||||
410 | "state": "active", | ||||
411 | "vocabulary_id": null | ||||
412 | }, | ||||
413 | { | ||||
414 | "display_name": "No. atoms at least 10000", | ||||
415 | "id": "dc8da662-312e-4520-88fc-27229dffb7d2", | ||||
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", | ||||
425 | "vocabulary_id": null | ||||
426 | }, | ||||
427 | { | ||||
428 | "display_name": "Simulation time at least 10 ns", | ||||
429 | "id": "661d151e-ae87-4b98-8ca6-0fd017ffafad", | ||||
430 | "name": "Simulation time at least 10 ns", | ||||
431 | "state": "active", | ||||
432 | "vocabulary_id": null | ||||
433 | }, | ||||
434 | { | ||||
435 | "display_name": "barostat is Berendsen", | ||||
436 | "id": "20b3f9a5-946a-4481-8e7d-d6cfa4622b1c", | ||||
437 | "name": "barostat is Berendsen", | ||||
438 | "state": "active", | ||||
439 | "vocabulary_id": null | ||||
440 | }, | ||||
441 | { | ||||
442 | "display_name": "lipid bilayer DPPC", | ||||
443 | "id": "4a66bb1e-6058-451e-8094-33f2f6fef4a2", | ||||
444 | "name": "lipid bilayer DPPC", | ||||
445 | "state": "active", | ||||
446 | "vocabulary_id": null | ||||
447 | }, | ||||
448 | { | ||||
449 | "display_name": "replicate-1 of 2", | ||||
450 | "id": "0cef0e17-954b-46b2-82a2-9b73f50d82ef", | ||||
451 | "name": "replicate-1 of 2", | ||||
452 | "state": "active", | ||||
453 | "vocabulary_id": null | ||||
454 | }, | ||||
455 | { | ||||
456 | "display_name": "solvent-H2O", | ||||
457 | "id": "a21b0566-4486-494c-b670-aad8031d7c4e", | ||||
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", | ||||
467 | "vocabulary_id": null | ||||
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 | } |