Para-hydroxy benzoate hydroxylase

Perhaps the most accurate calculations performed to date are the MP2, LMP2, and LCCSD(TO) calculations on chorismate mutase (CM) and para hydroxy-benzoate-hydroxylase (PHBH) (the L in the acronyms indicates that local approximations were used, and TO is an approximate triples correction).41,42 These are coupled-cluster calculations that account for the effects of conformational fluctuations through an averaging over multiple pathways (16 for CM and 10 for PHBH). Initial structures were sampled from semiempirical QM/MM dynamics, using B3LYP/MM optimized reaction pathways. 

Class A FPMOs Mechanism and Structure Para-hydroxy Benzoate Hydroxylase (PHBH)... 

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