Ab initio molecular dynamic simulations Ab initio molecular dynamics Aliphatic hydroxyl groups Catalysis Catalysts Chemical Bonds Chemical bonds Dimers Energetic barriers Ethers Isoenzymes Lignin Lignin degradation Lignin depolymerization Lignin peroxidase Mass spectrometry Molecular dynamics Phanerochaete Chrysosporium Phanerochaete chrysosporium Product distributions Quantum calculation Reaction conditions Theoretical study catalysis degradation experimental study fungus lignin molecular analysis pH