TY - JOUR
T1 - When a proton attacks cellobiose in the gas phase
T2 - Ab initio molecular dynamics simulations
AU - Pincu, Madeleine
AU - Brauer, Brina
AU - Gerber, R. Benny
PY - 2013/10/7
Y1 - 2013/10/7
N2 - 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
AB - 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
UR - http://www.scopus.com/inward/record.url?scp=84883224173&partnerID=8YFLogxK
U2 - 10.1039/c3cp52220b
DO - 10.1039/c3cp52220b
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C2 - 23936906
AN - SCOPUS:84883224173
SN - 1463-9076
VL - 15
SP - 15382
EP - 15391
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
IS - 37
ER -