Skip to main content
eScholarship
Open Access Publications from the University of California

When a proton attacks cellobiose in the gas phase: Ab initio molecular dynamics simulations

  • Author(s): Pincu, M
  • Brauer, B
  • Gerber, RB
  • et al.
Abstract

Investigations of reaction pathways between a proton and cellobiose (CB), a glucose disaccharide of importance, were carried out in cis and trans CB using Ab Initio Molecular Dynamics (AIMD) simulations starting from optimized configurations where the proton is initially placed near groups with affinity for it. Near and above 300 K, protonated CB (H+CB) undergoes several transient reactions including charge transfer to the sugar backbone, water formation and dehydration, ring breaking and glycosidic bond breaking events as well as mutarotation and ring puckering events, all on a 10 ps timescale. cis H+CB is energetically favoured over trans H+CB in vacuo, with an energy gap larger than for the neutral CB. This journal is © 2013 the Owner Societies.

Many UC-authored scholarly publications are freely available on this site because of the UC Academic Senate's Open Access Policy. Let us know how this access is important for you.

Main Content
Current View