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| 15 | "name": | 15 | "name": | ||
| 16 | s_solution_processed_6wtpercent_cbp_irppy2acac_with-choloroform_310k", | 16 | s_solution_processed_6wtpercent_cbp_irppy2acac_with-choloroform_310k", | ||
| 17 | "notes": "A simulation of a 5wt% Ir(ppy)2(acac):CBP organic thinfilm | 17 | "notes": "A simulation of a 5wt% Ir(ppy)2(acac):CBP organic thinfilm | ||
| 18 | that is being formed by solvent evaporation. The solvent used is | 18 | that is being formed by solvent evaporation. The solvent used is | ||
| 19 | chloroform. All 11 files are from different stages of the evaporation | 19 | chloroform. All 11 files are from different stages of the evaporation | ||
| 20 | from the start of the simulation to the dried film.", | 20 | from the start of the simulation to the dried film.", | ||
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| 25 | "created": "2018-08-22T23:34:31.662568", | 25 | "created": "2018-08-22T23:34:31.662568", | ||
| 26 | "description": "The group focuses on understanding and predicting | 26 | "description": "The group focuses on understanding and predicting | ||
| 27 | the macroscopic (experimentally observable) properties of biomolecular | 27 | the macroscopic (experimentally observable) properties of biomolecular | ||
| 28 | systems such as proteins, nucleic acids and lipid aggregates, in terms | 28 | systems such as proteins, nucleic acids and lipid aggregates, in terms | ||
| 29 | of the interactions between atoms. In particular, our work | 29 | of the interactions between atoms. In particular, our work | ||
| 30 | concentrates on the development of tools (i.e. simulation software, | 30 | concentrates on the development of tools (i.e. simulation software, | ||
| 31 | atomic force fields, theoretical models and experimental techniques) | 31 | atomic force fields, theoretical models and experimental techniques) | ||
| 32 | that can be used to understand and predict the physico-chemical basis | 32 | that can be used to understand and predict the physico-chemical basis | ||
| 33 | of interactions and dynamic processes within biomolecular systems. | 33 | of interactions and dynamic processes within biomolecular systems. | ||
| 34 | Specific areas of interest include structure prediction, protein and | 34 | Specific areas of interest include structure prediction, protein and | ||
| 35 | peptide folding, the self-assembly of protein/lipid complexes and the | 35 | peptide folding, the self-assembly of protein/lipid complexes and the | ||
| 36 | calculation of thermodynamic properties such as ligand binding | 36 | calculation of thermodynamic properties such as ligand binding | ||
| 37 | affinities.\r\n\r\n(Image created by Dr D. Poger)", | 37 | affinities.\r\n\r\n(Image created by Dr D. Poger)", | ||
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| 2423 | "display_name": "54A7", | 2423 | "display_name": "54A7", | ||
| 2424 | "id": "186c2258-e1ec-4d82-943e-14c6c00ec855", | 2424 | "id": "186c2258-e1ec-4d82-943e-14c6c00ec855", | ||
| 2425 | "name": "54A7", | 2425 | "name": "54A7", | ||
| 2426 | "state": "active", | 2426 | "state": "active", | ||
| 2427 | "vocabulary_id": null | 2427 | "vocabulary_id": null | ||
| 2428 | }, | 2428 | }, | ||
| 2429 | { | 2429 | { | ||
| 2430 | "display_name": "CBP", | 2430 | "display_name": "CBP", | ||
| 2431 | "id": "5fa41c5e-5a4e-41f3-9388-a76269db2c27", | 2431 | "id": "5fa41c5e-5a4e-41f3-9388-a76269db2c27", | ||
| 2432 | "name": "CBP", | 2432 | "name": "CBP", | ||
| 2433 | "state": "active", | 2433 | "state": "active", | ||
| 2434 | "vocabulary_id": null | 2434 | "vocabulary_id": null | ||
| 2435 | }, | 2435 | }, | ||
| 2436 | { | 2436 | { | ||
| 2437 | "display_name": "GROMOS", | 2437 | "display_name": "GROMOS", | ||
| 2438 | "id": "9bb1d329-8f1c-4912-b4bf-e8a60edb401b", | 2438 | "id": "9bb1d329-8f1c-4912-b4bf-e8a60edb401b", | ||
| 2439 | "name": "GROMOS", | 2439 | "name": "GROMOS", | ||
| 2440 | "state": "active", | 2440 | "state": "active", | ||
| 2441 | "vocabulary_id": null | 2441 | "vocabulary_id": null | ||
| 2442 | }, | 2442 | }, | ||
| 2443 | { | 2443 | { | ||
| 2444 | "display_name": "Irppy2acac", | 2444 | "display_name": "Irppy2acac", | ||
| 2445 | "id": "7df24153-40a3-4882-9fd5-459ac9d2ac82", | 2445 | "id": "7df24153-40a3-4882-9fd5-459ac9d2ac82", | ||
| 2446 | "name": "Irppy2acac", | 2446 | "name": "Irppy2acac", | ||
| 2447 | "state": "active", | 2447 | "state": "active", | ||
| 2448 | "vocabulary_id": null | 2448 | "vocabulary_id": null | ||
| 2449 | }, | 2449 | }, | ||
| 2450 | { | 2450 | { | ||
| 2451 | "display_name": "No. atoms at least 10000", | 2451 | "display_name": "No. atoms at least 10000", | ||
| 2452 | "id": "dc8da662-312e-4520-88fc-27229dffb7d2", | 2452 | "id": "dc8da662-312e-4520-88fc-27229dffb7d2", | ||
| 2453 | "name": "No. atoms at least 10000", | 2453 | "name": "No. atoms at least 10000", | ||
| 2454 | "state": "active", | 2454 | "state": "active", | ||
| 2455 | "vocabulary_id": null | 2455 | "vocabulary_id": null | ||
| 2456 | }, | 2456 | }, | ||
| 2457 | { | 2457 | { | ||
| 2458 | "display_name": "Simulation time at least 0.1 ns", | 2458 | "display_name": "Simulation time at least 0.1 ns", | ||
| 2459 | "id": "085698e0-cb5a-467e-8d75-78213f444395", | 2459 | "id": "085698e0-cb5a-467e-8d75-78213f444395", | ||
| 2460 | "name": "Simulation time at least 0.1 ns", | 2460 | "name": "Simulation time at least 0.1 ns", | ||
| 2461 | "state": "active", | 2461 | "state": "active", | ||
| 2462 | "vocabulary_id": null | 2462 | "vocabulary_id": null | ||
| 2463 | }, | 2463 | }, | ||
| 2464 | { | 2464 | { | ||
| 2465 | "display_name": "Temperature 310-320 K", | 2465 | "display_name": "Temperature 310-320 K", | ||
| 2466 | "id": "55da9a9e-60ac-4a2a-8dde-6c37f2afb716", | 2466 | "id": "55da9a9e-60ac-4a2a-8dde-6c37f2afb716", | ||
| 2467 | "name": "Temperature 310-320 K", | 2467 | "name": "Temperature 310-320 K", | ||
| 2468 | "state": "active", | 2468 | "state": "active", | ||
| 2469 | "vocabulary_id": null | 2469 | "vocabulary_id": null | ||
| 2470 | }, | 2470 | }, | ||
| 2471 | { | 2471 | { | ||
| 2472 | "display_name": "organic thin film", | 2472 | "display_name": "organic thin film", | ||
| 2473 | "id": "7e5c6b65-047e-44e5-9222-a0fda515f341", | 2473 | "id": "7e5c6b65-047e-44e5-9222-a0fda515f341", | ||
| 2474 | "name": "organic thin film", | 2474 | "name": "organic thin film", | ||
| 2475 | "state": "active", | 2475 | "state": "active", | ||
| 2476 | "vocabulary_id": null | 2476 | "vocabulary_id": null | ||
| 2477 | }, | 2477 | }, | ||
| 2478 | { | 2478 | { | ||
| 2479 | "display_name": "solution processed", | 2479 | "display_name": "solution processed", | ||
| 2480 | "id": "b8a8bbb7-899e-4582-bf5c-3265f324da05", | 2480 | "id": "b8a8bbb7-899e-4582-bf5c-3265f324da05", | ||
| 2481 | "name": "solution processed", | 2481 | "name": "solution processed", | ||
| 2482 | "state": "active", | 2482 | "state": "active", | ||
| 2483 | "vocabulary_id": null | 2483 | "vocabulary_id": null | ||
| 2484 | }, | 2484 | }, | ||
| 2485 | { | 2485 | { | ||
| 2486 | "display_name": "solvent evaporation", | 2486 | "display_name": "solvent evaporation", | ||
| 2487 | "id": "f1fca7b7-cc04-4036-a2f8-3227e6cbc5c4", | 2487 | "id": "f1fca7b7-cc04-4036-a2f8-3227e6cbc5c4", | ||
| 2488 | "name": "solvent evaporation", | 2488 | "name": "solvent evaporation", | ||
| 2489 | "state": "active", | 2489 | "state": "active", | ||
| 2490 | "vocabulary_id": null | 2490 | "vocabulary_id": null | ||
| 2491 | }, | 2491 | }, | ||
| 2492 | { | 2492 | { | ||
| 2493 | "display_name": "thermostat is Berendsen", | 2493 | "display_name": "thermostat is Berendsen", | ||
| 2494 | "id": "4fb82905-f20b-444e-9ba9-93e5d793c273", | 2494 | "id": "4fb82905-f20b-444e-9ba9-93e5d793c273", | ||
| 2495 | "name": "thermostat is Berendsen", | 2495 | "name": "thermostat is Berendsen", | ||
| 2496 | "state": "active", | 2496 | "state": "active", | ||
| 2497 | "vocabulary_id": null | 2497 | "vocabulary_id": null | ||
| 2498 | } | 2498 | } | ||
| 2499 | ], | 2499 | ], | ||
| 2500 | "title": "Solution Processed 5wt% Ir(ppy)2(acac):CBP organic | 2500 | "title": "Solution Processed 5wt% Ir(ppy)2(acac):CBP organic | ||
| 2501 | thinfilm", | 2501 | thinfilm", | ||
| 2502 | "type": "dataset", | 2502 | "type": "dataset", | ||
| 2503 | "url": null, | 2503 | "url": null, | ||
| 2504 | "version": null | 2504 | "version": null | ||
| 2505 | } | 2505 | } |