118 datasets found

CYP199A4-F182L in complex with 4-phenylbenzoic acid with FF14SB+TIP3P in AMBER (replicate 1 of 4). https://doi.org/10.1002/chem.202201895

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...

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).

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).

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).

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...

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).

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).

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 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 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 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 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 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 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 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 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 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 protein with GROMOS 54A7 in AMBER (replicate 1 of 3). Initial structure obtained from the Protein Data Bank (PDB). PDB...

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