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Mechanisms of Proteolytic Enzymes and Their Inhibition in QM/MM Studies
2021
International Journal of Molecular Sciences
Experimental evidence for enzymatic mechanisms is often scarce, and in many cases inadvertently biased by the employed methods. Thus, apparently contradictory model mechanisms can result in decade long discussions about the correct interpretation of data and the true theory behind it. However, often such opposing views turn out to be special cases of a more comprehensive and superior concept. Molecular dynamics (MD) and the more advanced molecular mechanical and quantum mechanical approach
doi:10.3390/ijms22063232
pmid:33810118
pmcid:PMC8004986
fatcat:4gc4ck72uvg7xonbaveqtss5bq