Structural and electronic property responses to the arsenic/phosphorus exchange in GC-related DNA of the B-form

Structural and electronic property responses to the arsenic/phosphorus exchange in GC-related DNA of the B-form

Copyright © 2012 Wiley Periodicals, Inc.

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 33(2012), 8 vom: 30. März, Seite 817-21
1. Verfasser: Gu, Jiande (VerfasserIn)
Weitere Verfasser: Wang, Jing, Xie, Yaoming, Leszczynski, Jerzy, Schaefer, Henry F 3rd
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2012
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article Research Support, Non-U.S. Gov't Research Support, U.S. Gov't, Non-P.H.S. Deoxycytosine Nucleotides deoxycytidylyl-(3'-5')-deoxyguanosine 15178-66-2 Phosphorus 27YLU75U4W Guanine 5Z93L87A1R mehr... Cytosine 8J337D1HZY DNA 9007-49-2 Deoxyguanosine G9481N71RO Arsenic N712M78A8G
Beschreibung
Zusammenfassung:Copyright © 2012 Wiley Periodicals, Inc.
The suggestion that phosphorus/arsenic replacement in DNA can play a role in living things has generated great controversy (Wolfe-Simon et al., Science 2011, 332, 1163). Examined here theoretically are substitution effects on Watson-Crick base pairing and base stacking patterns in realistic DNA subunits. Using duplex DNA models deoxyguanylyl-3',5'-deoxycytidine ([dGpdC](2) ) and deoxycytidyly-3',5'-deoxyguanosine ([dCpdG)](2) ), this research reveals that the geometric variations caused by the As/P exchange are small and are limited to the phosphate/arsenate groups. As/P replacement leads to alterations of ∼0.15 Å in P/AsO bond lengths and less than 1.5° variations in OP/AsO angles. The Watson-Crick base pairing and base stacking patterns are independent of the As/P replacement. The vertical electron detachment energies are also largely unaffected. However, the electron capture ability of the DNA units is improved by the As substitution. The arsenate is found to be the main electron acceptor in As-DNA. The results are relevant to the possible existence of viable As-DNAs, at least in the guanine and cytosine (GC)-related B-form DNA
Beschreibung:Date Completed 18.06.2012
Date Revised 21.11.2013
published: Print-Electronic
Citation Status MEDLINE
ISSN:1096-987X
DOI:10.1002/jcc.22880