title: The role of hydrogen bonds in an aqueous solution of acetylsalicylic acid: a molecular dynamics simulation study.
abstract: 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.
authors.affiliation: Instituto de Fisica de Líquidos y Sistemas Biológicos (IFLYSIB)-CONICET-UNLP-CICPBA, CICPBA, C.C. 565, B1900BTE La Plata, Argentina. donna@iflysib.unlp.edu.ar
authors.forename: Maria Cristina
authors.initials: MC
authors.lastname: Donnamaria
authors.forename: Juan Roberto
authors.initials: JR
authors.lastname: de Xammar Oro
mesh_terms: D001241:Aspirin / Q000737:chemistry*; D006860:Hydrogen Bonding; D056004:Molecular Dynamics Simulation; D012996:Solutions; D014618:Vacuum; D014867:Water
chemical_list: D012996:Solutions; D014867:Water; D001241:Aspirin