Conformational Itinerary of Sucrose During Hydrolysis by Retaining Amylosucrase

Conformational Itinerary of Sucrose During Hydrolysis by Retaining Amylosucrase

By means of QM(DFT)/MM metadynamics we have unraveled the hydrolytic reaction mechanism of Neisseria polysaccharea amylosucrase (NpAS), a member of GH13 family. Our results provide an atomistic picture of the active site reorganization along the catalytic double-displacement reaction, clarifying whe...

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Bibliographic Details
Main Authors: Santiago Alonso-Gil, Joan Coines, Isabelle André, Carme Rovira
Format: Article
Language:English
Published: Frontiers Media S.A. 2019-04-01
Series:Frontiers in Chemistry
Subjects:
glycoside hydrolases
quantum mechanics/molecular mechanics
double-displacement reaction
ab initio molecular dynamics
metadynamics
conformational analysis
Online Access:https://www.frontiersin.org/article/10.3389/fchem.2019.00269/full

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https://www.frontiersin.org/article/10.3389/fchem.2019.00269/full

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