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  "name": 
            
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water-diffusion_cbp_irppy2acac_vacuum-deposited-thinfilm_replicate-1",
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water-diffusion_cbp_irppy2acac_vacuum-deposited-thinfilm_replicate-1",
            
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  "notes": null,
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  "notes": "20 water molecules were inserted at random positions 
            
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within a vacuum deposited 6wt% Ir(ppy)2(acac):CBP thinfilm and allowed 
            
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to diffuse (replicate 1 of 3).",
            
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  "organization": {
            
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    "description": "The group focuses on understanding and predicting 
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    "description": "The group focuses on understanding and predicting 
            
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the macroscopic (experimentally observable) properties of biomolecular 
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the macroscopic (experimentally observable) properties of biomolecular 
            
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systems such as proteins, nucleic acids and lipid aggregates, in terms 
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systems such as proteins, nucleic acids and lipid aggregates, in terms 
            
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of the interactions between atoms. In particular, our work 
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of the interactions between atoms. In particular, our work 
            
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concentrates on the development of tools (i.e. simulation software, 
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concentrates on the development of tools (i.e. simulation software, 
            
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atomic force fields, theoretical models and experimental techniques) 
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atomic force fields, theoretical models and experimental techniques) 
            
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that can be used to understand and predict the physico-chemical basis 
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that can be used to understand and predict the physico-chemical basis 
            
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of interactions and dynamic processes within biomolecular systems. 
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of interactions and dynamic processes within biomolecular systems. 
            
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Specific areas of interest include structure prediction, protein and 
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Specific areas of interest include structure prediction, protein and 
            
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peptide folding, the self-assembly of protein/lipid complexes and the 
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peptide folding, the self-assembly of protein/lipid complexes and the 
            
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calculation of thermodynamic properties such as ligand binding 
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calculation of thermodynamic properties such as ligand binding 
            
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affinities.\r\n\r\n(Image created by Dr D. Poger)",
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affinities.\r\n\r\n(Image created by Dr D. Poger)",
            
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2523
      "state": "active",
            
2524
      "vocabulary_id": null
            
2525
    },
            
2526
    {
            
2527
      "display_name": "No. atoms at least 10000",
            
2528
      "id": "dc8da662-312e-4520-88fc-27229dffb7d2",
            
2529
      "name": "No. atoms at least 10000",
            
2530
      "state": "active",
            
2531
      "vocabulary_id": null
            
2532
    },
            
2533
    {
            
2534
      "display_name": "Simulation time at least 100 ns",
            
2535
      "id": "68e453c9-4610-4e61-a4b4-ce55c7a72f46",
            
2536
      "name": "Simulation time at least 100 ns",
            
2537
      "state": "active",
            
2538
      "vocabulary_id": null
            
2539
    },
            
2540
    {
            
2541
      "display_name": "Temperature 300-310 K",
            
2542
      "id": "3329bd7a-f086-445b-872a-fbce5a17c0fd",
            
2543
      "name": "Temperature 300-310 K",
            
2544
      "state": "active",
            
2545
      "vocabulary_id": null
            
2546
    },
            
2547
    {
            
2548
      "display_name": "diffusion",
            
2549
      "id": "649765c8-5fa9-403f-bf2e-94ccfc23c751",
            
2550
      "name": "diffusion",
            
2551
      "state": "active",
            
2552
      "vocabulary_id": null
            
2553
    },
            
2554
    {
            
2555
      "display_name": "organic thin film",
            
2556
      "id": "7e5c6b65-047e-44e5-9222-a0fda515f341",
            
2557
      "name": "organic thin film",
            
2558
      "state": "active",
            
2559
      "vocabulary_id": null
            
2560
    },
            
2561
    {
            
2562
      "display_name": "thermostat is Berendsen",
            
2563
      "id": "4fb82905-f20b-444e-9ba9-93e5d793c273",
            
2564
      "name": "thermostat is Berendsen",
            
2565
      "state": "active",
            
2566
      "vocabulary_id": null
            
2567
    },
            
2568
    {
            
2569
      "display_name": "vacuum deposited",
            
2570
      "id": "90e84e01-ff56-4904-a821-3728b3ab6df0",
            
2571
      "name": "vacuum deposited",
            
2572
      "state": "active",
            
2573
      "vocabulary_id": null
            
2574
    },
            
2575
    {
            
2576
      "display_name": "water",
            
2577
      "id": "fd76981a-3658-4d9e-abb9-72c02a0dca88",
            
2578
      "name": "water",
            
2579
      "state": "active",
            
2580
      "vocabulary_id": null
            
2581
    }
            
2582
  ],
            
2583
  "title": "Water diffusion in a vacuum deposited 6wt% 
            
2584
Ir(ppy)2(acac):CBP organic thinfilm (replicate 1 of 3)",
            
52
  "type": "dataset",
2585
  "type": "dataset",
            
53
  "url": null,
2586
  "url": null,
            
54
  "version": null
2587
  "version": null
            
55
}
2588
}