Ab initio investigation of the first hydration shell of glucose.
Carbohydr Res
; 496: 108114, 2020 Oct.
Article
en En
| MEDLINE
| ID: mdl-32823055
ABSTRACT
The interaction between sugars and water molecules plays a crucial role in exploring the complex metabolic reactions of living systems. The fully random conformational search is employed to investigate the first hydration shell structure of glucose. The circumference of glucose is divided into three hydrate sites according to the location of water molecules. Especially, four water molecules can saturate hydrate site AI and while more water molecules will be required to saturate hydrate sites AIII and AII. Moreover, the hydration energies of water molecules at different hydration region indicate that the competition of the three hydrate sites for water molecules changes dynamically with the increase of water molecules. In addition, we calculate the Raman spectra of the hydrated glucose, which are in good agreement with the experimental and theoretical Raman spectra of the glucose solution.
Palabras clave
Texto completo:
1
Colección:
01-internacional
Base de datos:
MEDLINE
Asunto principal:
Teoría Cuántica
/
Agua
/
Glucosa
Idioma:
En
Revista:
Carbohydr Res
Año:
2020
Tipo del documento:
Article
País de afiliación:
China