Title
Density Functional Theory Investigation on the Mechanism of the Hepatitis Delta Virus Ribozyme
Author ORCID Identifier
https://orcid.org/0000-0002-2956-9781
Document Type
Article
Publication Date
12-2006
Publication Title
The Journal of Physical Chemistry
Volume
111
Issue
2
First Page
439
Last Page
445
Abstract
Density functional theory methods have been used to investigate the hepatitis delta virus (HDV) ribozyme and its catalyzed phosphodiester cleavage. In particular, the effects of the environment's polarity and/or specific hydrogen-bond interactions on the proton affinity of the active site cytosine's N3 ring center have been considered. In addition, the basicities of possible hydrated Mg2+ ion species were also examined. The mechanism previously proposed for the HDV ribozyme in which the active site cytosine (C75) is protonated and thus acts as an acid while the Mg2+species acts as the complementary base was then investigated. The possible role of tautomerization of C75 is also discussed.
DOI
10.1021/jp064292n
Recommended Citation
Liu, Haining; Robinet, Jesse J.; Ananvoranich, Sirinart; and Gauld, James. (2006). Density Functional Theory Investigation on the Mechanism of the Hepatitis Delta Virus Ribozyme. The Journal of Physical Chemistry, 111 (2), 439-445.
https://scholar.uwindsor.ca/chemistrybiochemistrypub/137