Analysis of the relative stability of cis-urocanic acid in condensed phase: The use of Langevin dipoles
2002 (English)In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 106, no 28, 7115-7120 p.Article in journal (Refereed) Published
A series of ab initio calculations employing a modified Langevin dipoles method to model neutral, cationic, and anionic cis-urocanic acid in human skin is presented. A comparison between the stability of the conformers in gas phase and in a condensed phase is performed. In particular, the energy barrier and transition state of the isomerization reaction of the anionic forms of cis-urocanic acid have been characterized. The modifications of the Langevin dipoles method, a procedure to obtain the required model parameters, and model verifications are presented. The latter include computing the water solvation energy and the free energy of the water dissociation.
Place, publisher, year, edition, pages
2002. Vol. 106, no 28, 7115-7120 p.
IdentifiersURN: urn:nbn:se:uu:diva-143914DOI: 10.1021/jp025893rOAI: oai:DiVA.org:uu-143914DiVA: diva2:394381