I heard many times in several talk that QM/MM studies can give rise to valuable approach to understand the catalytic mechanism. What if we have a crystal structure of an enzyme (which we see only one conformation at a time i.e a snap shot) so, on the basis of static structure, I think its not a good idea to describe a mechanism. So In this way could be possible to know the possible movements of residues (from the crystal structure) as well as hydride transfer taking place during the reaction ? and if it is possible then can any body please let me know some good sources to read about basics of QM/MM.
Jan P. Unsleber
I would recommend this paper:
"QM/MM Methods for Biomolecular Systems"
DOI: 10.1002/anie.200802019
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