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Titolo:
MOLECULAR-DYNAMICS SIMULATIONS OF GLYCOSIDES IN AQUEOUS-SOLUTION
Autore:
CHEETHAM NWH; LAM K;
Indirizzi:
UNIV NEW S WALES,SCH CHEM SYDNEY NSW 2052 AUSTRALIA
Titolo Testata:
Carbohydrate research
fascicolo: 1, volume: 282, anno: 1996,
pagine: 13 - 23
SICI:
0008-6215(1996)282:1<13:MSOGIA>2.0.ZU;2-W
Fonte:
ISI
Lingua:
ENG
Soggetto:
CONFORMATIONAL-ANALYSIS; FORCE-FIELD; STEREOCHEMICAL ASPECTS; HYDROXYMETHYL GROUP; HYDROGEN-BONDS; NUCLEIC-ACIDS; D-GLUCOSE; WATER; HYDRATION; OLIGOSACCHARIDES;
Keywords:
MOLECULAR DYNAMICS; SOLUTION STRUCTURE; HYDROGEN BONDING; METHYL GLYCOSIDES; RP-HPLC; TALOSE;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
50
Recensione:
Indirizzi per estratti:
Citazione:
N.W.H. Cheetham e K. Lam, "MOLECULAR-DYNAMICS SIMULATIONS OF GLYCOSIDES IN AQUEOUS-SOLUTION", Carbohydrate research, 282(1), 1996, pp. 13-23

Abstract

Molecular dynamics simulations for aq solutions of methyl-alpha- and -beta-D-glucopyranoside, galactopyranoside and talopyranoside have been carried out. A single molecule surrounded by 252 SPC water moleculeswas used under periodic boundary conditions. Preference for the gr and gg orientations for the hydroxymethyl groups in solution has been confirmed. Examination of the extent and pattern of hydrogen bonding between water and the sugar molecule hydroxyl groups showed that the galactose and glucose derivatives were substantially better hydrogen-bond donors at OH-2 and OH-4 than the respective ones of talose. Intramolecular hydrogen bonding involving OH-2 and OH-4 of the talosides persisted for some 40% of the 100 ps simulation time in water. The remarkablylong retention times (on reversed-phase HPLC in pure water) of the talosides relative to the galactosides and glucosides were rationalised in terms of differing extents of hydration, intramolecular hydrogen bonding, and compatibility with the structure of water.

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Documento generato il 04/07/20 alle ore 20:18:22