IFLYSIB 05383
INSTITUTO DE FISICA DE LIQUIDOS Y SISTEMAS BIOLOGICOS
Unidad Ejecutora - UE
artículos
Título:
The role of hydrogen bonds in an aqueous solution of acetylsalicylic acid: a molecular dynamics simulation study.
Autor/es:
M. C. DONNAMARIA; J.R. DE XAMMAR ORO
Revista:
JOURNAL OF MOLECULAR MODELING - (Print)
Editorial:
SPRINGER
Referencias:
Lugar: Berlin; Año: 2011 vol. 17 p. 2485 - 2490
ISSN:
1610-2940
Resumen:
This work focuses on the role of the dynamic hydrogen bonds (HB) formed in an aqueous solution of aspirin using molecular dynamics simulation. The statistics reveal the existence of internal HB that inhibit the rotational movements of the acetyl and the carboxylic acid groups, forcing the molecule to adopt a closed conformer structure in water, and playing an important role in stabilizing this conformation.
