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

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).

研究木质素过氧化物酶-阿特拉津复合物的构象状态，其中用于对接的构象是在298 K的温度下，通过长达10纳秒的分子动力学模拟创建。分子动力学的输入结构来源于RCSB PDB数据库（1B82）。对接操作采用DockingServer完成，而分子动力学模拟则使用Nanoscale Molecular Dynamics（NAMD）软件（CHARMM36力场）进行。