ChemInform Abstract: A ′Bottom Up′, ab initio Computational Approach to Understanding Fundamental Photophysical Processes in Nitrogen Containing Heterocycles, DNA Bases and Base Pairs

ChemInform ◽  
2016 ◽  
Vol 47 (38) ◽  
Author(s):  
Barbara Marchetti ◽  
Tolga N. V. Karsili ◽  
Michael N. R. Ashfold ◽  
Wolfgang Domcke
Keyword(s):  
Ab Initio ◽  
Computational Approach ◽  
Dna Bases ◽  
Base Pairs ◽  
Bottom Up ◽  
Photophysical Processes

scholarly journals A ‘bottom up’, ab initio computational approach to understanding fundamental photophysical processes in nitrogen containing heterocycles, DNA bases and base pairs

2016 ◽  
Vol 18 (30) ◽  
pp. 20007-20027 ◽  
Author(s):  
Barbara Marchetti ◽  
Tolga N. V. Karsili ◽  
Michael N. R. Ashfold ◽  
Wolfgang Domcke
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Radiative Decay ◽  
Computational Study ◽  
Computational Approach ◽  
Dna Bases ◽  
Base Pairs ◽  
Bottom Up ◽  
Photophysical Processes ◽  
Uv Excitation

A systematic computational study of non-radiative decay pathways following UV excitation of selected heterocycles, DNA bases, nucleosides and base-pairs in the gas phase.

On the change of the order od stability of DNA base pairs as a result of the methylation of guanine

1988 ◽  
Vol 53 (9) ◽  
pp. 1943-1945
Author(s):  
Pavel Hobza ◽  
Camille Sandorfy
Keyword(s):  
Ab Initio ◽  
Base Pairs ◽  
Dispersion Energy ◽  
Dna Base ◽  
Dna Base Pairs

The interaction of the 6-O methylguanine cation with cytosine and thymine was studied using the ab initio SCF method in combination with a London type expression for dispersion energy. The structure of the complex formed with cytosine differs from that found previously with guanine itself.

scholarly journals Effect of BrU on the transition between wobble Gua-Thy and tautomeric Gua-Thy base-pairs: ab initio molecular orbital calculations

2013 ◽  
Vol 433 ◽  
pp. 012035
Author(s):  
Kazuya Nomura ◽  
Ryota Hoshino ◽  
Yasuhiro Hoshiba ◽  
Victor I Danilov ◽  
Noriyuki Kurita
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Molecular Orbital Calculations ◽  
Base Pairs

Homopairing Possibilities of the DNA Bases Cytosine and Guanine:  An ab Initio DFT Study

2005 ◽  
Vol 109 (46) ◽  
pp. 22045-22052 ◽  
Author(s):  
R. E. A. Kelly ◽  
Y. J. Lee ◽  
L. N. Kantorovich
Keyword(s):  
Ab Initio ◽  
Dna Bases ◽  
Dft Study ◽  
Ab Initio Dft

scholarly journals Halogen-Bonded Guanine Base Pairs, Quartets and Ribbons

2020 ◽  
Vol 21 (18) ◽  
pp. 6571
Author(s):  
Nicholas J. Thornton ◽  
Tanja van Mourik
Keyword(s):  
Base Pair ◽  
Halogen Bond ◽  
Halogen Bonding ◽  
Dna Bases ◽  
Halogen Bonds ◽  
Base Pairs ◽  
Rich Diversity ◽  
Different Types ◽  
Guanine Base ◽  
The Stability

Halogen bonding is studied in different structures consisting of halogenated guanine DNA bases, including the Hoogsteen guanine–guanine base pair, two different types of guanine ribbons (R-I and R-II) consisting of two or three monomers, and guanine quartets. In the halogenated base pairs (except the Cl-base pair, which has a very non-planar structure with no halogen bonds) and R-I ribbons (except the At trimer), the potential N-X•••O interaction is sacrificed to optimise the N-X•••N halogen bond. In the At trimer, the astatines originally bonded to N1 in the halogen bond donating guanines have moved to the adjacent O6 atom, enabling O-At•••N, N-At•••O, and N-At•••At halogen bonds. The brominated and chlorinated R-II trimers contain two N-X•••N and two N-X•••O halogen bonds, whereas in the iodinated and astatinated trimers, one of the N-X•••N halogen bonds is lost. The corresponding R-II dimers keep the same halogen bond patterns. The G-quartets display a rich diversity of symmetries and halogen bond patterns, including N-X•••N, N-X•••O, N-X•••X, O-X•••X, and O-X•••O halogen bonds (the latter two facilitated by the transfer of halogens from N1 to O6). In general, halogenation decreases the stability of the structures. However, the stability increases with the increasing atomic number of the halogen, and the At-doped R-I trimer and the three most stable At-doped quartets are more stable than their hydrogenated counterparts. Significant deviations from linearity are found for some of the halogen bonds (with halogen bond angles around 150°).

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