Analysis of the relative stability of cis-urocanic acid in condensed phase. The use of Langevin dipoles
(2002) In The Journal of Physical Chemistry Part B 106(28). p.7115-7120- Abstract
- 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.
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/333255
- author
- Hermida-Ramon, JM ; Karlström, Gunnar LU and Lindh, Roland LU
- organization
- publishing date
- 2002
- type
- Contribution to journal
- publication status
- published
- subject
- in
- The Journal of Physical Chemistry Part B
- volume
- 106
- issue
- 28
- pages
- 7115 - 7120
- publisher
- The American Chemical Society (ACS)
- external identifiers
-
- wos:000176849000020
- scopus:4244108825
- ISSN
- 1520-5207
- DOI
- 10.1021/jp025893r
- language
- English
- LU publication?
- yes
- additional info
- 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)
- id
- b8028a4d-79aa-48ed-a957-43ba623c465d (old id 333255)
- date added to LUP
- 2016-04-01 16:16:14
- date last changed
- 2023-01-04 22:36:24
@article{b8028a4d-79aa-48ed-a957-43ba623c465d, abstract = {{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.}}, author = {{Hermida-Ramon, JM and Karlström, Gunnar and Lindh, Roland}}, issn = {{1520-5207}}, language = {{eng}}, number = {{28}}, pages = {{7115--7120}}, publisher = {{The American Chemical Society (ACS)}}, series = {{The Journal of Physical Chemistry Part B}}, title = {{Analysis of the relative stability of cis-urocanic acid in condensed phase. The use of Langevin dipoles}}, url = {{http://dx.doi.org/10.1021/jp025893r}}, doi = {{10.1021/jp025893r}}, volume = {{106}}, year = {{2002}}, }