Publication: Conformational dependence of serotonin theoretical pK<inf>a</inf>prediction
| dc.contributor.author | Jaturong Pratuangdejkul | en_US |
| dc.contributor.author | Wichit Nosoongnoen | en_US |
| dc.contributor.author | Georges Alexandre Guérin | en_US |
| dc.contributor.author | Sylvan Loric | en_US |
| dc.contributor.author | Marc Conti | en_US |
| dc.contributor.author | Jean Marie Launay | en_US |
| dc.contributor.author | Philippe Manivet | en_US |
| dc.contributor.other | E.A. 3621 | en_US |
| dc.contributor.other | Hopital Lariboisiere AP-HP | en_US |
| dc.contributor.other | Mahidol University | en_US |
| dc.contributor.other | BioQuanta | en_US |
| dc.contributor.other | Hopital Henri Mondor | en_US |
| dc.contributor.other | Hopital de Bicetre | en_US |
| dc.date.accessioned | 2018-08-20T06:56:23Z | |
| dc.date.available | 2018-08-20T06:56:23Z | |
| dc.date.issued | 2006-03-21 | en_US |
| dc.description.abstract | In the present work we used quantum mechanics calculations to predict the two pKa's of 5-hydrotryptamine (5-HT). Proton dissociation reaction succeeded to predict the experimental pKa1corresponding to ionization of the protonated amine group but failed for pKa2corresponding to ionization of the 5-hydroxyl group. For pKa2, a cluster-continuum model including three water molecules in the first hydration shell around 5-hydroxyl and 5-hydroxide groups enabled us to reproduce the experimental pKa2value. Furthermore, we demonstrated that specific conformations of acid/base pair of 5-HT is critical to predict accurately the experimental pKa's of the flexible 5-HT molecule. © 2006 Elsevier B.V. All rights reserved. | en_US |
| dc.identifier.citation | Chemical Physics Letters. Vol.420, No.4-6 (2006), 538-544 | en_US |
| dc.identifier.doi | 10.1016/j.cplett.2006.01.035 | en_US |
| dc.identifier.issn | 00092614 | en_US |
| dc.identifier.other | 2-s2.0-33644686042 | en_US |
| dc.identifier.uri | https://repository.li.mahidol.ac.th/handle/123456789/23174 | |
| dc.rights | Mahidol University | en_US |
| dc.rights.holder | SCOPUS | en_US |
| dc.source.uri | https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=33644686042&origin=inward | en_US |
| dc.subject | Chemistry | en_US |
| dc.subject | Physics and Astronomy | en_US |
| dc.title | Conformational dependence of serotonin theoretical pK<inf>a</inf>prediction | en_US |
| dc.type | Article | en_US |
| dspace.entity.type | Publication | |
| mu.datasource.scopus | https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=33644686042&origin=inward | en_US |