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

Madeleine Pincu, Brina Brauer, R. Benny Gerber*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

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

Original languageEnglish
Pages (from-to)15382-15391
Number of pages10
JournalPhysical Chemistry Chemical Physics
Volume15
Issue number37
DOIs
StatePublished - 7 Oct 2013

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