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Titolo:
Free energy simulations of D-xylose in water and methyl D-xylopyranoside in methanol
Autore:
Hoog, C; Widmalm, G;
Indirizzi:
Univ Stockholm, Arrhenius Lab, Dept Organ Chem, S-10691 Stockholm, Sweden Univ Stockholm Stockholm Sweden S-10691 Chem, S-10691 Stockholm, Sweden
Titolo Testata:
JOURNAL OF PHYSICAL CHEMISTRY B
fascicolo: 27, volume: 105, anno: 2001,
pagine: 6375 - 6379
SICI:
1520-6106(20010712)105:27<6375:FESODI>2.0.ZU;2-W
Fonte:
ISI
Lingua:
ENG
Soggetto:
MOLECULAR-DYNAMICS; THERMODYNAMIC INTEGRATION; BIOMOLECULAR SYSTEMS; ANOMERIC EQUILIBRIUM; MEAN FORCE; D-GLUCOSE; EFFICIENT; PERTURBATION; HYDRATION; PROGRAM;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
45
Recensione:
Indirizzi per estratti:
Indirizzo: Widmalm, G Univ Stockholm, Arrhenius Lab, Dept Organ Chem, S-10691 Stockholm, Sweden Univ Stockholm Stockholm Sweden S-10691 691 Stockholm, Sweden
Citazione:
C. Hoog e G. Widmalm, "Free energy simulations of D-xylose in water and methyl D-xylopyranoside in methanol", J PHYS CH B, 105(27), 2001, pp. 6375-6379

Abstract

Free energy simulations have been performed to analyze the anomeric equilibrium of D-xylose in water and methyl D-xyloside in methanol. The anomeric alpha/beta ratios were determined experimentally by H-1 NMR spectroscopy. The molecular dynamics simulations employed the canonical ensemble to calculate the Helmholtz free energy change (DeltaA). The free energy perturbationand the thermodynamic integration methods were used for the evaluation. The duration of simulations was 500 ps with 18 and 24 lambda -points in waterand methanol, respectively. The relative free energy change Delta DeltaA(solv-gas) calculated as beta-alpha was for both solvents small, less than orequal to0.3 kcal, but favored different anomeric configurations. Analysis of solvent structure indicated that the beta -anomeric form possessed greater hydrogen bond ability at the anomeric center in xylose, whereas for the methyl xyloside there was no significant difference.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 31/03/20 alle ore 19:44:15