Issue 37, 2013
From the journal:

Physical Chemistry Chemical Physics

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

Madeleine Pincu,a   Brina Brauerb  and  R. Benny Gerber*ab  

* Corresponding authors

a Department of Chemistry, University of California, Irvine, California 92697-2025, USA
E-mail: bgerber@uci.edu

b Institute of Chemistry and The Fritz Haber Research Center, The Hebrew University, Jerusalem 91904, Israel
E-mail: benny@fh.huji.ac.il

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.

Graphical abstract: When a proton attacks cellobiose in the gas phase: ab initio molecular dynamics simulations

About
Cited by
Related
Download options Please wait...

Supplementary files

Article information

DOI
https://doi.org/10.1039/C3CP52220B
Article type
Paper
Submitted
27 May 2013
Accepted
17 Jul 2013
First published
22 Jul 2013

Phys. Chem. Chem. Phys., 2013,15, 15382-15391

Permissions

Request permissions

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

M. Pincu, B. Brauer and R. B. Gerber, Phys. Chem. Chem. Phys., 2013, 15, 15382 DOI: 10.1039/C3CP52220B

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements