The role of hydrogen bonds in an aqueous solution of acetylsalicylic acid: a molecular dynamics simulation study View Full Text


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

2011-10

AUTHORS

Maria Cristina Donnamaria, Juan Roberto de Xammar Oro

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. More... »

PAGES

2485-2490

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s00894-010-0930-2

DOI

http://dx.doi.org/10.1007/s00894-010-0930-2

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1045418580

PUBMED

https://www.ncbi.nlm.nih.gov/pubmed/21193940


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