Literature DB >> 21193940

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

Maria Cristina Donnamaria1, 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.

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Year:  2010        PMID： 21193940     DOI： 10.1007/s00894-010-0930-2

Source DB:  PubMed          Journal:  J Mol Model        ISSN： 0948-5023            Impact factor:   1.810


  3 in total

1.  Stochastic molecular dynamics of peanut lectin PNA complex with T-antigen disaccharide.

Authors:  Ernesto R Caffarena; J Raúl Grigera; Paulo M Bisch
Journal:  J Mol Graph Model       Date:  2002-12       Impact factor: 2.518

2.  Aspirin. An ab initio quantum-mechanical study of conformational preferences and of neighboring group interactions.

Authors:  R Glaser
Journal:  J Org Chem       Date:  2001-02-09       Impact factor: 4.354

Review 3.  The computational prediction of pharmaceutical crystal structures and polymorphism.

Authors:  Sarah L Price
Journal:  Adv Drug Deliv Rev       Date:  2004-02-23       Impact factor: 15.470
  3 in total
  1 in total

1.  Molecular simulation study of PAMAM dendrimer composite membranes.

Authors:  Sepideh Amjad-Iranagh; Karim Golzar; Hamid Modarress
Journal:  J Mol Model       Date:  2014-02-11       Impact factor: 1.810
  1 in total

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