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Start Over Author "ORO, JUAN" Topic molecular dynamics simulation
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1. The role of hydrogen bonds in an aqueous solution of acetylsalicylic acid: a molecular dynamics simulation study.

Author

Donnamaria MC and de Xammar Oro JR

Subjects
Hydrogen Bonding, Solutions, Vacuum, Water, Aspirin chemistry, Molecular Dynamics Simulation
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.

Published
2011
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