Sammanfattning
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.
Originalspråk | engelska |
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Sidor (från-till) | 7115-7120 |
Tidskrift | The Journal of Physical Chemistry Part B |
Volym | 106 |
Nummer | 28 |
DOI | |
Status | Published - 2002 |
Bibliografisk information
The information about affiliations in this record was updated in December 2015.The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
Ämnesklassifikation (UKÄ)
- Teoretisk kemi