Dataset - ACSC Molecular Simulation Data Repository

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
- mdin
- nc
- ncrst
- out
- prmtop
- inpcrd
Two Sup35 20x2 protofibrils side-by-side shifted, Rep 1

Two Sup35 protofibrils (20x2) side-by-side shifted to study lateral protofibril assembly using MD with GROMOS 54A7 in GROMACS (1 replicate, 1 of 4).
- mdp
- edr
- gro
- itp
- top
- xtc
- ndx
Sup35 20x2 protofibril with 12 free peptides, Rep 1

Sup35 protofibril (20x2) growth via elongation by addition of monomers at the ends with 12 free peptides studied by MD with GROMOS 54A7 in GROMACS (1 replicate, 1 of 4).
- edr
- top
- itp
- gro
- xtc
- mdp
- ndx

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