75 datasets found

Thermodynamic integration of ligand 325828 to 325839 (atb molid) in complex with a Tyrosine Kinase 2 (Tyk2) protein [pdbid 4GIH] equilibration at lambda 0 simulated in GROMOS.

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.

Thermodynamic integration of ligand 325824 to 358715 (atb molid) in complex with a Tyrosine Kinase 2 (Tyk2) protein [pdbid 4GIH] equilibration at lambda 0 simulated in GROMOS.

Thermodynamic integration of ligand 325824 to 325823 (atb molid) in complex with a Tyrosine Kinase 2 (Tyk2) protein [pdbid 4GIH] equilibration at lambda 0 simulated in GROMOS.

Thermodynamic integration of ligand 325823 to 325834 (atb molid) in complex with a Tyrosine Kinase 2 (Tyk2) protein [pdbid 4GIH] equilibration at lambda 0 simulated in GROMOS.

Thermodynamic integration of ligand 325823 to 325828 (atb molid) in complex with a Tyrosine Kinase 2 (Tyk2) protein [pdbid 4GIH] equilibration at lambda 0 simulated in GROMOS.

Thermodynamic integration of ligand 325823 to 325821 (atb molid) in complex with a Tyrosine Kinase 2 (Tyk2) protein [pdbid 4GIH] equilibration at lambda 0 simulated in GROMOS.

Thermodynamic integration of ligand 325822 to 325836 (atb molid) in complex with a Tyrosine Kinase 2 (Tyk2) protein [pdbid 4GIH] equilibration at lambda 0 simulated in GROMOS.

Thermodynamic integration of ligand 325821 to 325839 (atb molid) in complex with a Tyrosine Kinase 2 (Tyk2) protein [pdbid 4GIH] equilibration at lambda 0 simulated in GROMOS.

Thermodynamic integration of ligand 325820 to 325839 (atb molid) in complex with a Tyrosine Kinase 2 (Tyk2) protein [pdbid 4GIH] equilibration at lambda 0 simulated in GROMOS.

Thermodynamic integration of ligand 325820 to 325835 (atb molid) in complex with a Tyrosine Kinase 2 (Tyk2) protein [pdbid 4GIH] equilibration at lambda 0 simulated in GROMOS.

Thermodynamic integration of ligand 325820 to 325822 (atb molid) in complex with a Tyrosine Kinase 2 (Tyk2) protein [pdbid 4GIH] equilibration at lambda 0 simulated in GROMOS.

Beta peptide 3 with GROMOS 54A7 in GROMOS (replicate 1 of 1).

Beta peptide 2 with GROMOS 54A7 in GROMOS (replicate 1 of 1).

Beta peptide 1 with GROMOS 54A7 in GROMOS (replicate 1 of 1).

Endothelial monocyte-activating polypeptide II with GROMOS 54A7 in GROMOS (replicate 2 of 1). Initial structure obtained from the Protein Data Bank (PDB). PDB ID: 1FL0, URL:...

Chitin binding domain of chitinase protein with GROMOS REDO in AMBER (replicate 1 of 1). Initial structure obtained from the Protein Data Bank (PDB). PDB ID: 2CWR, URL:...

Villin headpiece protein with GROMOS REDO in AMBER (replicate 1 of 1). Initial structure obtained from the Protein Data Bank (PDB). PDB ID: 1YU5, URL:...

Phospholipase A2 protein with GROMOS 54A7 in AMBER (replicate 1 of 1). Initial structure obtained from the Protein Data Bank (PDB). PDB ID: 1LWB, URL:...

Phospholipid A2 protein with GROMOS HISA in AMBER (replicate 1 of 1). Initial structure obtained from the Protein Data Bank (PDB). PDB ID: 1FAZ, URL:...