edoc

Enol tautomers of Watson-Crick base pair models are metastable because of nuclear quantum effects

Pérez, Alejandro and Tuckerman, Mark E. and Hjalmarson, Harold P. and von Lilienfeld, O. Anatole. (2010) Enol tautomers of Watson-Crick base pair models are metastable because of nuclear quantum effects. Journal of the American Chemical Society, 132 (33). pp. 11510-11515.

Full text not available from this repository.

Official URL: http://edoc.unibas.ch/43365/

Downloads: Statistics Overview

Abstract

Intermolecular enol tautomers of Watson-Crick base pairs could emerge spontaneously via interbase double proton transfer. It has been hypothesized that their formation could be facilitated by thermal fluctuations and proton tunneling, and possibly be relevant to DNA damage. Theoretical and computational studies, assuming classical nuclei, have confirmed the dynamic stability of these rare tautomers. However, by accounting for nuclear quantum effects explicitly through Car-Parrinello path integral molecular dynamics calculations, we find the tautomeric enol form to be dynamically metastable, with lifetimes too insignificant to be implicated in DNA damage.
Faculties and Departments:05 Faculty of Science > Departement Chemie > Chemie > Physikalische Chemie (Lilienfeld)
UniBasel Contributors:von Lilienfeld, Anatole
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:American Chemical Society
ISSN:0002-7863
e-ISSN:1520-5126
Note:Publication type according to Uni Basel Research Database: Journal article
Identification Number:
Last Modified:12 Apr 2017 12:47
Deposited On:20 Jun 2016 11:00

Repository Staff Only: item control page