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CYP199A4-F182L in complex with 4-phenylbenzoic acid
CYP199A4-F182L in complex with 4-phenylbenzoic acid with FF14SB+TIP3P in AMBER (replicate 1 of 4). https://doi.org/10.1002/chem.202201895 -
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... -
Water diffusion in a vacuum deposited 6wt% Ir(ppy)2(acac):CBP organic...
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...
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...
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). -
Spontaneous penetration of water into a vacuum deposited 6wt%...
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...
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...
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...
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). -
Insulin
Insulin protein with GROMOS DIMER in AMBER (replicate 3 of 3). Initial structure obtained from the Protein Data Bank (PDB). PDB ID: 5ENA, URL: https://www.rcsb.org/structure/5ENA -
Insulin
Insulin protein with GROMOS DIMER in AMBER (replicate 2 of 3). Initial structure obtained from the Protein Data Bank (PDB). PDB ID: 5ENA, URL: https://www.rcsb.org/structure/5ENA -
Insulin
Insulin protein with GROMOS DIMER in AMBER (replicate 1 of 3). Initial structure obtained from the Protein Data Bank (PDB). PDB ID: 5ENA, URL: https://www.rcsb.org/structure/5ENA -
Insulin
Insulin protein with GROMOS 54A7 in AMBER (replicate 1 of 3). Note that although this protein occurs as a dimer, only one unit was simulated. Initial structure obtained from the... -
Protein Sis1
Protein Sis1 with GROMOS 54A7 in AMBER (replicate 1 of 3). Initial structure obtained from the Protein Data Bank (PDB). PDB ID: 4RWU, URL: https://www.rcsb.org/structure/4RWU -
Putative Glutaminyl cyclase
Putative Glutaminyl cyclase protein with GROMOS 54A7 in AMBER (replicate 1 of 3). Initial structure obtained from the Protein Data Bank (PDB). PDB ID: 4MHP, URL:... -
L-ShK toxin
L-ShK toxin protein with GROMOS 54A7 in AMBER (replicate 1 of 3). Initial structure obtained from the Protein Data Bank (PDB). PDB ID: 4LFQ, URL:... -
Xylanase CDBFV, mutant E109A
Xylanase CDBFV, mutant E109A protein with GROMOS 54A7 in AMBER (replicate 2 of 3). Initial structure obtained from the Protein Data Bank (PDB). PDB ID: 3WP5, URL:... -
Xylanase CDBFV, mutant E109A
Xylanase CDBFV, mutant E109A protein with GROMOS 54A7 in AMBER (replicate 1 of 3). Initial structure obtained from the Protein Data Bank (PDB). PDB ID: 3WP5, URL:... -
PTS system N-acetylgalactosamine-specific IIB component 1
PTS system N-acetylgalactosamine-specific IIB component 1 protein with GROMOS 54A7 in AMBER (replicate 1 of 3). Initial structure obtained from the Protein Data Bank (PDB). PDB... -
Plectasin
Plectasin protein with GROMOS 54A7 in AMBER (replicate 1 of 3). Initial structure obtained from the Protein Data Bank (PDB). PDB ID: 3E7U, URL: https://www.rcsb.org/structure/3E7U