Dataset - ATB Repository

Thermodynamic integration of ligand 325825 to 325820 in complex with Tyk2 pro...

Thermodynamic integration of ligand 325825 to 325820 (atb molid) in complex with a Tyrosine Kinase 2 (Tyk2) protein [pdbid 4GIH] equilibration at lambda 0 simulated in GROMOS.
- imd
- trc
- log
- tre
- top
- g96
- dsr
- ptp
Hen egg-white lysozyme

Hen egg-white lysozyme protein with GROMOS 45A4 in GROMOS (replicate 1 of 3). Initial structure obtained from the Protein Data Bank (PDB). PDB ID: 1AKI, URL:...
- trc.gz
- cnf
- log
- top
- pdb
- imd
- tre.gz
Hen egg-white lysozyme

Hen egg-white lysozyme protein with GROMOS 54A7 in GROMOS (replicate 1 of 3). Initial structure obtained from the Protein Data Bank (PDB). PDB ID: 1AKI, URL:...
- imd
- trc.gz
- cnf
- log
- tre.gz
- top
- pdb

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