Understanding the Autocatalytic Process of Pro‐kumamolisin Activation from Molecular Dynamics and Quantum Mechanical/Molecular Mechanical (QM/MM) Free‐Energy Simulations. Issue 33 (2nd July 2013)

• Record Type: Journal Article
• Authors: Yao, Jianzhuang; Wlodawer, Alexander; Guo, Hong
• Is Part Of: Chemistry. Volume 19:Issue 33(2013)
• Page Start: 10849
• Page End: 10852
• Publication Date: 2013-07-02
• Subjects: Chemistry -- Periodicals; 540
• DOI: 10.1002/chem.201301310
• Languages: English
• ISSNs: 0947-6539

Abstract

<abstract abstract-type="graphical" xml:lang="en"> <title> <x xml:space="preserve">Abstract</x> </title> <p> <bold>Simulations</bold>: Molecular dynamics simulations showed that protonation of Asp164 triggers conformational changes and leads to reconstruction of the functional active site for the cleavage of the prodomain. Quantum mechanical/molecular mechanical (QM/MM) free‐energy simulations revealed the catalytic mechanism and energetics for the acylation reaction of the autocatalytic process (see figure).<boxed-text content-type="graphic" position="anchor" orientation="portrait"><graphic position="anchor" mimetype="image" xlink:href="ark:/27927/pgg36r2sm0q" orientation="portrait" xlink:type="simple" xmlns:xlink="http://www.w3.org/1999/xlink" /></boxed-text></p> </abstract>