Rationalizing perhydrolase activity of aryl-esterase and subtilisin Carlsberg mutants by molecular dynamics simulations of the second tetrahedral intermediate state

Theoretical Chemistry Accounts

Volumn 125, Issue 3-6, 2010, Pages 375-386

  Lee, Wook ^b   Vojcic, Ljubica ^a   Despotovic, Dragana ^a   Prodanovic, Radivoje ^a   Maurer, Karl Heinz ^c   Schwaneberg, Ulrich ^d   Zacharias, Martin ^a,e  

^a JACOBS UNIVERSITY BREMEN   (Germany)

^b UNIVERSITY OF WÜRZBURG   (Germany)

^c HENKEL KGAA   (Germany)

^d RWTH AACHEN UNIVERSITY   (Germany)

^e TECHNICAL UNIVERSITY OF MUNICH   (Germany)

Author keywords

Enzyme promiscuity; Intermediate stabilization; Molecular simulation; Perhydrolysis catalysis

Indexed keywords

EID: 77949262410     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-009-0611-3     Document Type: Article

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