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  "name": "muramycin-mray-dppc_2_of_2",
            
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  "notes": "Muraymycin in complex with MraY from Aquifex aeolicus 
            
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embeded in a DPPC lipid bilayer ChemMedChem 2020, 15, 1429 \u2013 
            
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    "description": "Our research encompasses:\r\n\u2022\tDevelopment 
            
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and validation of force field parameters for bio and organic molecules 
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and validation of force field parameters for bio and organic molecules 
            
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and their applications in structure validation and drug 
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and their applications in structure validation and drug 
            
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design\r\n\u2022\tValidation of how a drug molecule binds to its 
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design\r\n\u2022\tValidation of how a drug molecule binds to its 
            
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therapeutic target at an atomic level\r\n\u2022\tMolecular Dynamics 
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therapeutic target at an atomic level\r\n\u2022\tMolecular Dynamics 
            
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Simulations, Quantum Mechanical and Free Energy Calculations to 
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Simulations, Quantum Mechanical and Free Energy Calculations to 
            
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reconcile, complement and guide experiments\r\n\u2022\tFree energy 
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reconcile, complement and guide experiments\r\n\u2022\tFree energy 
            
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calculations in drug design",
            
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331
    {
            
332
      "display_name": "Simulation time at least 10 ns",
            
333
      "id": "661d151e-ae87-4b98-8ca6-0fd017ffafad",
            
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      "name": "Simulation time at least 10 ns",
            
335
      "state": "active",
            
336
      "vocabulary_id": null
            
337
    },
            
338
    {
            
339
      "display_name": "barostat is Berendsen",
            
340
      "id": "20b3f9a5-946a-4481-8e7d-d6cfa4622b1c",
            
341
      "name": "barostat is Berendsen",
            
342
      "state": "active",
            
343
      "vocabulary_id": null
            
344
    },
            
345
    {
            
346
      "display_name": "lipid bilayer DPPC",
            
347
      "id": "4a66bb1e-6058-451e-8094-33f2f6fef4a2",
            
348
      "name": "lipid bilayer DPPC",
            
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      "state": "active",
            
350
      "vocabulary_id": null
            
351
    },
            
352
    {
            
353
      "display_name": "replicate-2 of 2",
            
354
      "id": "1b64a3af-435c-4e13-9019-7bb6acf2baaa",
            
355
      "name": "replicate-2 of 2",
            
356
      "state": "active",
            
357
      "vocabulary_id": null
            
358
    },
            
359
    {
            
360
      "display_name": "solvent-H2O",
            
361
      "id": "a21b0566-4486-494c-b670-aad8031d7c4e",
            
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      "name": "solvent-H2O",
            
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      "state": "active",
            
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      "vocabulary_id": null
            
365
    },
            
366
    {
            
367
      "display_name": "thermostat is Berendsen",
            
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      "id": "4fb82905-f20b-444e-9ba9-93e5d793c273",
            
369
      "name": "thermostat is Berendsen",
            
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      "state": "active",
            
371
      "vocabulary_id": null
            
372
    }
            
373
  ],
            
374
  "title": "Muraymycin-MraY complex in lipid bilayer",
            
47
  "type": "dataset",
375
  "type": "dataset",
            
48
  "url": null,
376
  "url": null,
            
49
  "version": null
377
  "version": null
            
50
}
378
}