Endringer
On 23. februar 2023 kl. 18.29.57 +1000,
uploader:
-
Added resource forcefield.itp to Water diffusion in a vacuum deposited 6wt% Ir(ppy)2(acac):CBP organic thinfilm (replicate 1 of 3)
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| 10 | "license_title": null, | 10 | "license_title": null, | ||
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| n | 14 | "metadata_modified": "2023-02-23T03:38:42.964052", | n | 14 | "metadata_modified": "2023-02-23T08:29:56.861259", |
| 15 | "name": | 15 | "name": | ||
| 16 | water-diffusion_cbp_irppy2acac_vacuum-deposited-thinfilm_replicate-1", | 16 | water-diffusion_cbp_irppy2acac_vacuum-deposited-thinfilm_replicate-1", | ||
| 17 | "notes": "20 water molecules were inserted at random positions | 17 | "notes": "20 water molecules were inserted at random positions | ||
| 18 | within a vacuum deposited 6wt% Ir(ppy)2(acac):CBP thinfilm and allowed | 18 | within a vacuum deposited 6wt% Ir(ppy)2(acac):CBP thinfilm and allowed | ||
| 19 | to diffuse (replicate 1 of 3).", | 19 | to diffuse (replicate 1 of 3).", | ||
| n | 20 | "num_resources": 98, | n | 20 | "num_resources": 99, |
| 21 | "num_tags": 12, | 21 | "num_tags": 12, | ||
| 22 | "organization": { | 22 | "organization": { | ||
| 23 | "approval_status": "approved", | 23 | "approval_status": "approved", | ||
| 24 | "created": "2018-08-22T23:34:31.662568", | 24 | "created": "2018-08-22T23:34:31.662568", | ||
| 25 | "description": "The group focuses on understanding and predicting | 25 | "description": "The group focuses on understanding and predicting | ||
| 26 | the macroscopic (experimentally observable) properties of biomolecular | 26 | the macroscopic (experimentally observable) properties of biomolecular | ||
| 27 | systems such as proteins, nucleic acids and lipid aggregates, in terms | 27 | systems such as proteins, nucleic acids and lipid aggregates, in terms | ||
| 28 | of the interactions between atoms. In particular, our work | 28 | of the interactions between atoms. In particular, our work | ||
| 29 | concentrates on the development of tools (i.e. simulation software, | 29 | concentrates on the development of tools (i.e. simulation software, | ||
| 30 | atomic force fields, theoretical models and experimental techniques) | 30 | atomic force fields, theoretical models and experimental techniques) | ||
| 31 | that can be used to understand and predict the physico-chemical basis | 31 | that can be used to understand and predict the physico-chemical basis | ||
| 32 | of interactions and dynamic processes within biomolecular systems. | 32 | of interactions and dynamic processes within biomolecular systems. | ||
| 33 | Specific areas of interest include structure prediction, protein and | 33 | Specific areas of interest include structure prediction, protein and | ||
| 34 | peptide folding, the self-assembly of protein/lipid complexes and the | 34 | peptide folding, the self-assembly of protein/lipid complexes and the | ||
| 35 | calculation of thermodynamic properties such as ligand binding | 35 | calculation of thermodynamic properties such as ligand binding | ||
| 36 | affinities.\r\n\r\n(Image created by Dr D. Poger)", | 36 | affinities.\r\n\r\n(Image created by Dr D. Poger)", | ||
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| 40 | "name": "mduq", | 40 | "name": "mduq", | ||
| 41 | "state": "active", | 41 | "state": "active", | ||
| 42 | "title": "Molecular Dynamics Group UQ", | 42 | "title": "Molecular Dynamics Group UQ", | ||
| 43 | "type": "organization" | 43 | "type": "organization" | ||
| 44 | }, | 44 | }, | ||
| 45 | "owner_org": "13d88f1a-558b-460e-ad12-400abee89835", | 45 | "owner_org": "13d88f1a-558b-460e-ad12-400abee89835", | ||
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