Ab initio molecular dynamic simulations 1 Ab initio molecular dynamics 1 Aliphatic hydroxyl groups 1 Catalysis 1 Catalysts 1 Chemical Bonds 1 Chemical bonds 1 Dimers 1 Energetic barriers 1 Ethers 1 Isoenzymes 1 Lignin 1 Lignin degradation 1 Lignin depolymerization 1 Lignin peroxidase 1 Mass spectrometry 1 Molecular dynamics 1 Phanerochaete Chrysosporium Phanerochaete chrysosporium 1 Product distributions 1 Quantum calculation 1 Reaction conditions 1 Theoretical study 1 catalysis 1 degradation 1 experimental study 1 fungus 1 lignin 1 molecular analysis 1 pH 1