Mechanisms of Proteolytic Enzymes and Their Inhibition in QM/MM Studies.

ABSTRACT: 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 (QM/MM) provide a relatively consistent framework to treat enzymatic mechanisms, in particular, the activity of proteolytic enzymes. In line with this, computational chemistry based on experimental structures came up with studies on all major protease classes in recent years; examples of aspartic, metall

SUBMITTER: Elsasser B 

PROVIDER: S-EPMC8004986 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature