-
Annealing of ~12.5 nm thick vacuum-deposited organic thin film of 5 wt% Ir(pp...
This trajectory begins from a vacuum-deposition simulation of 5 wt% Ir(ppy)2(acac):CBP on graphene that has just reached an approximate film thickness of 12.5 nm (replica 1 of... -
Annealing of ~12.5 nm thick vacuum-deposited organic thin film of 5 wt% Ir(pp...
This trajectory begins from a vacuum-deposition simulation of 5 wt% Ir(ppy)2(acac):CBP on graphene that has just reached an approximate film thickness of 12.5 nm (replica 1 of... -
Spontaneous penetration of water into a vacuum deposited 6wt% Ir(ppy)2(acac):...
A layer of water was placed over a vacuum deposited 6wt% Ir(ppy)2(acac):CBP organic thinfilm. No water was placed within the film. Water spontaneously diffused into the film... -
Oxygen diffusion in a vacuum deposited 6wt% Ir(ppy)2(acac):CBP organic thinfi...
20 oxygen molecules were inserted at random positions within a vacuum deposited 6wt% Ir(ppy)2(acac):CBP thinfilm and allowed to diffuse (replicate 3 of 3). -
Oxygen diffusion in a vacuum deposited 6wt% Ir(ppy)2(acac):CBP organic thinfi...
20 oxygen molecules were inserted at random positions within a vacuum deposited 6wt% Ir(ppy)2(acac):CBP thinfilm and allowed to diffuse (replicate 2 of 3). -
Oxygen diffusion in a vacuum deposited 6wt% Ir(ppy)2(acac):CBP organic thinfi...
20 oxygen molecules were inserted at random positions within a vacuum deposited 6wt% Ir(ppy)2(acac):CBP thinfilm and allowed to diffuse (replicate 1 of 3). -
Water diffusion in a vacuum deposited 6wt% Ir(ppy)2(acac):CBP organic thinfil...
20 water molecules were inserted at random positions within a vacuum deposited 6wt% Ir(ppy)2(acac):CBP thinfilm and allowed to diffuse (replicate 3 of 3). -
Water diffusion in a vacuum deposited 6wt% Ir(ppy)2(acac):CBP organic thinfil...
20 water molecules were inserted at random positions within a vacuum deposited 6wt% Ir(ppy)2(acac):CBP thinfilm and allowed to diffuse (replicate 2 of 3). -
Water diffusion in a vacuum deposited 6wt% Ir(ppy)2(acac):CBP organic thinfil...
20 water molecules were inserted at random positions within a vacuum deposited 6wt% Ir(ppy)2(acac):CBP thinfilm and allowed to diffuse (replicate 1 of 3). -
Solution Processed 5wt% Ir(ppy)2(acac):CBP organic thinfilm
A simulation of a 5wt% Ir(ppy)2(acac):CBP organic thinfilm that is being formed by solvent evaporation. The solvent used is chloroform. All 11 files are from different stages of... -
Annealed Ir(ppy)2(acac):CBP organic thinfilm
A model of a 5wt% Ir(ppy)2(acac):CBP organic thinfilm that was solution processed with chloroform. The residual chloroform in the system has been removed, leaving behind... -
Muraymycin-MraY complex in lipid bilayer
Muraymycin in complex with MraY from Aquifex aeolicus embeded in a DPPC lipid bilayer ChemMedChem 2020, 15, 1429 – 1438 -
POPC_bilayer_1RTD1_repeat3
A lipid bilayer consisting of 512 POPC molecules and 1 RTD-1 (Rhesus Theta Defensin),300ns total, repeat 3 -
POPC_bilayer_1RTD1_repeat2
A lipid bilayer consisting of 512 POPC molecules and 1 RTD-1 (Rhesus Theta Defensin),300ns total, repeat 2 -
POPC_bilayer_1RTD1_repeat1
A lipid bilayer consisting of 512 POPC molecules and 1 RTD-1 (Rhesus Theta Defensin),300ns total, repeat 1 -
POPC bilayer with pore and RTD-1 repeat 1
A lipid bilayer consisting of 512 POPC molecules with pre-formed pore and 4 RTD-1 (Rhesus Theta Defensin), repeat 1, TauP has been changed at 50ns of the simulation -
Pairwise thermodynamic integration of ligand 358715 to 325830 in SPC water
Thermodynamic integration in SPC water of ligand 358715 to 325830 (atb molid) equilibration at lambda 0 simulated in GROMOS. -
Pairwise thermodynamic integration of ligand 325839 to 325831 in SPC water
Thermodynamic integration in SPC water of ligand 325839 to 325831 (atb molid) equilibration at lambda 0 simulated in GROMOS. -
Pairwise thermodynamic integration of ligand 325839 to 325829 in SPC water
Thermodynamic integration in SPC water of ligand 325839 to 325829 (atb molid) equilibration at lambda 0 simulated in GROMOS. -
Pairwise thermodynamic integration of ligand 325839 to 325823 in SPC water
Thermodynamic integration in SPC water of ligand 325839 to 325823 (atb molid) equilibration at lambda 0 simulated in GROMOS.
