TY - JOUR
T1 - Hydration of cellobiose
T2 - Structure and dynamics of cellobiose -(H 2O) n, n = 5-25
AU - Pincu, Madeleine
AU - Gerber, R. Benny
PY - 2012/4/2
Y1 - 2012/4/2
N2 - Solvation of β-cellobiose isomers, cis and trans, in increasingly larger water clusters, is examined here by means of ab initio dynamics. A previously suggested hydration motif, based on a cluster with 2 waters, provides a stable nucleation center for growth of the larger cluster. Key results: (a) the cis form is energetically favored throughout the cluster size range; (b) cis conformer exhibits surfactant properties while (c) trans is better enveloped by water. Water organization at the sugar surface, is significantly different in the two isomers. Rotamer transitions, observed in the isolated sugar at 300 K, are inhibited by the incomplete hydration shell.
AB - Solvation of β-cellobiose isomers, cis and trans, in increasingly larger water clusters, is examined here by means of ab initio dynamics. A previously suggested hydration motif, based on a cluster with 2 waters, provides a stable nucleation center for growth of the larger cluster. Key results: (a) the cis form is energetically favored throughout the cluster size range; (b) cis conformer exhibits surfactant properties while (c) trans is better enveloped by water. Water organization at the sugar surface, is significantly different in the two isomers. Rotamer transitions, observed in the isolated sugar at 300 K, are inhibited by the incomplete hydration shell.
UR - http://www.scopus.com/inward/record.url?scp=84858752676&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2012.02.019
DO - 10.1016/j.cplett.2012.02.019
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AN - SCOPUS:84858752676
SN - 0009-2614
VL - 531
SP - 52
EP - 58
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -