Зміни

              
    

          
          
        
        

            
f
1
{
f
1
{
            
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",
            
5
  "extras": [],
5
  "extras": [],
            
6
  "groups": [],
6
  "groups": [],
            
7
  "id": "d541c7f7-1e30-422f-a3dd-820e191ba39c",
7
  "id": "d541c7f7-1e30-422f-a3dd-820e191ba39c",
            
8
  "isopen": false,
8
  "isopen": false,
            
9
  "license_id": null,
9
  "license_id": null,
            
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": "2022-01-01T07:17:58.117828",
13
  "metadata_created": "2022-01-01T07:17:58.117828",
            
n
14
  "metadata_modified": "2022-01-01T07:17:58.117832",
n
14
  "metadata_modified": "2022-01-01T07:17:58.494982",
            
15
  "name": "antimicrobials_pediocin_pa1_water_ph7_sim3",
15
  "name": "antimicrobials_pediocin_pa1_water_ph7_sim3",
            
n
16
  "notes": null,
n
16
  "notes": "Pediocin PA-1 antimicrobial peptide in SPC water, 100 mM 
            
17
NaCl, 298 K, neutral pH, simulated for 700 ns",
            
17
  "num_resources": 0,
18
  "num_resources": 9,
            
18
  "num_tags": 0,
19
  "num_tags": 9,
            
19
  "organization": {
20
  "organization": {
            
20
    "approval_status": "approved",
21
    "approval_status": "approved",
            
21
    "created": "2018-08-22T23:34:31.662568",
22
    "created": "2018-08-22T23:34:31.662568",
            
22
    "description": "",
23
    "description": "",
            
23
    "id": "13d88f1a-558b-460e-ad12-400abee89835",
24
    "id": "13d88f1a-558b-460e-ad12-400abee89835",
            
24
    "image_url": "",
25
    "image_url": "",
            
25
    "is_organization": true,
26
    "is_organization": true,
            
26
    "name": "mduq",
27
    "name": "mduq",
            
27
    "state": "active",
28
    "state": "active",
            
28
    "title": "Molecular Dynamics Group UQ",
29
    "title": "Molecular Dynamics Group UQ",
            
29
    "type": "organization"
30
    "type": "organization"
            
30
  },
31
  },
            
31
  "owner_org": "13d88f1a-558b-460e-ad12-400abee89835",
32
  "owner_org": "13d88f1a-558b-460e-ad12-400abee89835",
            
32
  "private": false,
33
  "private": false,
            
33
  "relationships_as_object": [],
34
  "relationships_as_object": [],
            
34
  "relationships_as_subject": [],
35
  "relationships_as_subject": [],
            
n
35
  "resources": [],
n
36
  "resources": [
            
37
    {
            
38
      "cache_last_updated": null,
            
39
      "cache_url": null,
            
40
      "created": "2022-01-01T07:17:58.511207",
            
41
      "description": null,
            
42
      "format": "mdp",
            
43
      "hash": "",
            
44
      "id": "88b93bee-6e8d-4560-ab36-b626977e2889",
            
45
      "last_modified": null,
            
46
      "metadata_modified": "2022-01-01T07:17:58.497451",
            
47
      "mimetype": null,
            
48
      "mimetype_inner": null,
            
49
      "name": 
            
50
"Antimicrobials_Pediocin_Pa1_water_pH7_sim3_control_00001.mdp",
            
51
      "owner_org": "mduq",
            
52
      "package_id": "d541c7f7-1e30-422f-a3dd-820e191ba39c",
            
53
      "position": 0,
            
54
      "resource_type": "control",
            
55
      "run": 1,
            
56
      "size": 11363,
            
57
      "state": "active",
            
58
      "url": 
            
59
kavTJc0/Antimicrobials_Pediocin_Pa1_water_pH7_sim3_control_00001.mdp",
            
60
      "url_type": null
            
61
    },
            
62
    {
            
63
      "cache_last_updated": null,
            
64
      "cache_url": null,
            
65
      "created": "2022-01-01T07:17:58.511211",
            
66
      "description": null,
            
67
      "format": "itp",
            
68
      "hash": "",
            
69
      "id": "cf7d650f-32f7-495c-837e-52693249aebc",
            
70
      "last_modified": null,
            
71
      "metadata_modified": "2022-01-01T07:17:58.497594",
            
72
      "mimetype": null,
            
73
      "mimetype_inner": null,
            
74
      "name": "pa1.itp",
            
75
      "owner_org": "mduq",
            
76
      "package_id": "d541c7f7-1e30-422f-a3dd-820e191ba39c",
            
77
      "position": 1,
            
78
      "resource_type": "itp-files",
            
79
      "run": 1,
            
80
      "size": 105778,
            
81
      "state": "active",
            
82
      "url": 
            
83
7_sim3/itp-files/Axa8JeOiHiBdiJweVFxp6QmleAN1-Zi7zldlXQc94pg/pa1.itp",
            
84
      "url_type": null
            
85
    },
            
86
    {
            
87
      "cache_last_updated": null,
            
88
      "cache_url": null,
            
89
      "created": "2022-01-01T07:17:58.511212",
            
90
      "description": null,
            
91
      "format": "itp",
            
92
      "hash": "",
            
93
      "id": "249d548e-5daf-436d-807a-6aef44ad777c",
            
94
      "last_modified": null,
            
95
      "metadata_modified": "2022-01-01T07:17:58.497759",
            
96
      "mimetype": null,
            
97
      "mimetype_inner": null,
            
98
      "name": "pa1_position-restraints.itp",
            
99
      "owner_org": "mduq",
            
100
      "package_id": "d541c7f7-1e30-422f-a3dd-820e191ba39c",
            
101
      "position": 2,
            
102
      "resource_type": "itp-files",
            
103
      "run": 1,
            
104
      "size": 10198,
            
105
      "state": "active",
            
106
      "url": 
            
107
A_vbn55k_JrvojNXiBjx34XO_T0_qSZgLcXFjlWQ/pa1_position-restraints.itp",
            
108
      "url_type": null
            
109
    },
            
110
    {
            
111
      "cache_last_updated": null,
            
112
      "cache_url": null,
            
113
      "created": "2022-01-01T07:17:58.511214",
            
114
      "description": null,
            
115
      "format": "xtc",
            
116
      "hash": "",
            
117
      "id": "f10c3ee9-4290-4039-b719-9797d411d2fe",
            
118
      "last_modified": null,
            
119
      "metadata_modified": "2022-01-01T07:17:58.497883",
            
120
      "mimetype": null,
            
121
      "mimetype_inner": null,
            
122
      "name": 
            
123
"Antimicrobials_Pediocin_Pa1_water_pH7_sim3_trajectory_00001.xtc",
            
124
      "owner_org": "mduq",
            
125
      "package_id": "d541c7f7-1e30-422f-a3dd-820e191ba39c",
            
126
      "position": 3,
            
127
      "resource_type": "trajectory",
            
128
      "run": 1,
            
129
      "size": 2607140968,
            
130
      "state": "active",
            
131
      "url": 
            
132
TWZI/Antimicrobials_Pediocin_Pa1_water_pH7_sim3_trajectory_00001.xtc",
            
133
      "url_type": null
            
134
    },
            
135
    {
            
136
      "cache_last_updated": null,
            
137
      "cache_url": null,
            
138
      "created": "2022-01-01T07:17:58.511215",
            
139
      "description": null,
            
140
      "format": "log",
            
141
      "hash": "",
            
142
      "id": "e15ee625-d717-42e5-958f-7d276c256624",
            
143
      "last_modified": null,
            
144
      "metadata_modified": "2022-01-01T07:17:58.497997",
            
145
      "mimetype": null,
            
146
      "mimetype_inner": null,
            
147
      "name": 
            
148
"Antimicrobials_Pediocin_Pa1_water_pH7_sim3_log_00001.log",
            
149
      "owner_org": "mduq",
            
150
      "package_id": "d541c7f7-1e30-422f-a3dd-820e191ba39c",
            
151
      "position": 4,
            
152
      "resource_type": "log",
            
153
      "run": 1,
            
154
      "size": 0,
            
155
      "state": "active",
            
156
      "url": 
            
157
-0ezCfUBtag/Antimicrobials_Pediocin_Pa1_water_pH7_sim3_log_00001.log",
            
158
      "url_type": null
            
159
    },
            
160
    {
            
161
      "cache_last_updated": null,
            
162
      "cache_url": null,
            
163
      "created": "2022-01-01T07:17:58.511216",
            
164
      "description": null,
            
165
      "format": "edr",
            
166
      "hash": "",
            
167
      "id": "08215c45-c782-4392-b58d-430bd5a77113",
            
168
      "last_modified": null,
            
169
      "metadata_modified": "2022-01-01T07:17:58.498110",
            
170
      "mimetype": null,
            
171
      "mimetype_inner": null,
            
172
      "name": 
            
173
"Antimicrobials_Pediocin_Pa1_water_pH7_sim3_energy_00001.edr",
            
174
      "owner_org": "mduq",
            
175
      "package_id": "d541c7f7-1e30-422f-a3dd-820e191ba39c",
            
176
      "position": 5,
            
177
      "resource_type": "energy",
            
178
      "run": 1,
            
179
      "size": 73223100,
            
180
      "state": "active",
            
181
      "url": 
            
182
vPUoFRwk/Antimicrobials_Pediocin_Pa1_water_pH7_sim3_energy_00001.edr",
            
183
      "url_type": null
            
184
    },
            
185
    {
            
186
      "cache_last_updated": null,
            
187
      "cache_url": null,
            
188
      "created": "2022-01-01T07:17:58.511218",
            
189
      "description": null,
            
190
      "format": "top",
            
191
      "hash": "",
            
192
      "id": "a0bef797-801a-4d57-8005-af166b6c8faa",
            
193
      "last_modified": null,
            
194
      "metadata_modified": "2022-01-01T07:17:58.498221",
            
195
      "mimetype": null,
            
196
      "mimetype_inner": null,
            
197
      "name": "Antimicrobials_Pediocin_Pa1_water_pH7_topology.top",
            
198
      "owner_org": "mduq",
            
199
      "package_id": "d541c7f7-1e30-422f-a3dd-820e191ba39c",
            
200
      "position": 6,
            
201
      "resource_type": "topology",
            
202
      "run": 1,
            
203
      "size": 528,
            
204
      "state": "active",
            
205
      "url": 
            
206
w_ibiYjG9iz4iNGno/Antimicrobials_Pediocin_Pa1_water_pH7_topology.top",
            
207
      "url_type": null
            
208
    },
            
209
    {
            
210
      "cache_last_updated": null,
            
211
      "cache_url": null,
            
212
      "created": "2022-01-01T07:17:58.511219",
            
213
      "description": null,
            
214
      "format": "tpr",
            
215
      "hash": "",
            
216
      "id": "d4fbba49-8e88-449c-9e01-f761475e2e0e",
            
217
      "last_modified": null,
            
218
      "metadata_modified": "2022-01-01T07:17:58.498331",
            
219
      "mimetype": null,
            
220
      "mimetype_inner": null,
            
221
      "name": 
            
222
"Antimicrobials_Pediocin_Pa1_water_pH7_sim3_coordinates_00001.tpr",
            
223
      "owner_org": "mduq",
            
224
      "package_id": "d541c7f7-1e30-422f-a3dd-820e191ba39c",
            
225
      "position": 7,
            
226
      "resource_type": "coordinates",
            
227
      "run": 1,
            
228
      "size": 1250536,
            
229
      "state": "active",
            
230
      "url": 
            
231
gHo/Antimicrobials_Pediocin_Pa1_water_pH7_sim3_coordinates_00001.tpr",
            
232
      "url_type": null
            
233
    },
            
234
    {
            
235
      "cache_last_updated": null,
            
236
      "cache_url": null,
            
237
      "created": "2022-01-01T07:17:58.511220",
            
238
      "description": null,
            
239
      "format": "gro",
            
240
      "hash": "",
            
241
      "id": "a442f8ce-e1f3-4e8f-a18d-df84c4f69fa0",
            
242
      "last_modified": null,
            
243
      "metadata_modified": "2022-01-01T07:17:58.498442",
            
244
      "mimetype": null,
            
245
      "mimetype_inner": null,
            
246
      "name": 
            
247
"Antimicrobials_Pediocin_Pa1_water_pH7_sim3_initial-coordinates.gro",
            
248
      "owner_org": "mduq",
            
249
      "package_id": "d541c7f7-1e30-422f-a3dd-820e191ba39c",
            
250
      "position": 8,
            
251
      "resource_type": "reference-coordinates",
            
252
      "run": 1,
            
253
      "size": 1422016,
            
254
      "state": "active",
            
255
      "url": 
            
256
A/Antimicrobials_Pediocin_Pa1_water_pH7_sim3_initial-coordinates.gro",
            
257
      "url_type": null
            
258
    }
            
259
  ],
            
36
  "state": "active",
260
  "state": "active",
            
t
37
  "tags": [],
t
261
  "tags": [
            
38
  "title": "antimicrobials_pediocin_pa1_water_ph7_sim3",
262
    {
            
263
      "display_name": "54A7",
            
264
      "id": "186c2258-e1ec-4d82-943e-14c6c00ec855",
            
265
      "name": "54A7",
            
266
      "state": "active",
            
267
      "vocabulary_id": null
            
268
    },
            
269
    {
            
270
      "display_name": "GROMACS",
            
271
      "id": "27036687-06ca-4112-a549-deef00249e37",
            
272
      "name": "GROMACS",
            
273
      "state": "active",
            
274
      "vocabulary_id": null
            
275
    },
            
276
    {
            
277
      "display_name": "Simulation time at least 100 ns",
            
278
      "id": "68e453c9-4610-4e61-a4b4-ce55c7a72f46",
            
279
      "name": "Simulation time at least 100 ns",
            
280
      "state": "active",
            
281
      "vocabulary_id": null
            
282
    },
            
283
    {
            
284
      "display_name": "antimicrobial peptides",
            
285
      "id": "1a8060b8-6cab-450a-af78-fbaa0e8c4571",
            
286
      "name": "antimicrobial peptides",
            
287
      "state": "active",
            
288
      "vocabulary_id": null
            
289
    },
            
290
    {
            
291
      "display_name": "barostat is Berendsen",
            
292
      "id": "20b3f9a5-946a-4481-8e7d-d6cfa4622b1c",
            
293
      "name": "barostat is Berendsen",
            
294
      "state": "active",
            
295
      "vocabulary_id": null
            
296
    },
            
297
    {
            
298
      "display_name": "pediocin PA-1",
            
299
      "id": "efa58f8f-94e7-4b90-9d43-5a6cf36fe393",
            
300
      "name": "pediocin PA-1",
            
301
      "state": "active",
            
302
      "vocabulary_id": null
            
303
    },
            
304
    {
            
305
      "display_name": "replicate-3 of 3",
            
306
      "id": "292d4806-d90b-415e-971d-f6845ee4d1d8",
            
307
      "name": "replicate-3 of 3",
            
308
      "state": "active",
            
309
      "vocabulary_id": null
            
310
    },
            
311
    {
            
312
      "display_name": "solvent-H2O",
            
313
      "id": "a21b0566-4486-494c-b670-aad8031d7c4e",
            
314
      "name": "solvent-H2O",
            
315
      "state": "active",
            
316
      "vocabulary_id": null
            
317
    },
            
318
    {
            
319
      "display_name": "thermostat is Berendsen",
            
320
      "id": "4fb82905-f20b-444e-9ba9-93e5d793c273",
            
321
      "name": "thermostat is Berendsen",
            
322
      "state": "active",
            
323
      "vocabulary_id": null
            
324
    }
            
325
  ],
            
326
  "title": "1x pediocin PA-1 in water at pH 7 and 298 K 3/3",
            
39
  "type": "dataset",
327
  "type": "dataset",
            
40
  "url": null,
328
  "url": null,
            
41
  "version": null
329
  "version": null
            
42
}
330
}