Structure of a lignin peroxidase ligand access channel-atrazine docking complex

2019-07-19T09:40:09Z (GMT) by János Ecker László Fülöp
State of the lignin peroxidase-atrazine complex after molecular docking. The conformer used in docking was created at 298 K temperature in a 10 ns long molecular dynamics simulation. The input structure for molecular dynamics was obtained from the RCSB PDB database (1B82). Docking was performed with DockingServer, molecular dynamics was performed with Nanoscale Molecular Dynamics (NAMD) software (CHARMM36 force field).