Stacked DNA-base quartets: Structure, chemistry and computational intricacies

Intricacies of quantum computational paths

Graph search represents a cornerstone in computer science and is employed when the best algorithmic solution to a problem consists in performing an analysis of a search space representing computational possibilities. Typically, in such problems it is crucial to determine the sequence of transitions performed that led to certain states. In this work we discuss how to adapt generic quantum search...

Structure of a stacked anthraquinone-DNA complex.

The crystal structure of the telomeric sequence d(UBrAGG) interacting with an anthraquinone derivative has been solved by MAD. In all previously studied complexes of intercalating drugs, the drug is usually sandwiched between two DNA base pairs. Instead, the present structure looks like a crystal of stacked anthraquinone molecules in which isolated base pairs are intercalated. Unusual base pair...

Intricacies of anti-DNA autoantibodies.

Computational chemistry

Computational chemistry has come of age. With significant strides in computer hardware and software over the last few decades, computational chemistry has achieved full partnership with theory and experiment as a tool for understanding and predicting the behavior of a broad range of chemical, physical, and biological phenomena. The Nobel Prize award to John Pople and Walter Kohn in 1998 highlig...

Structure of Stacked Dimers of N-Methylated Watson–Crick Adenine–Thymine Base Pairs

The structure of two isomeric stacked dimers of Watson-Crick 9-methyladenine1-methylthymine pairs was fully optimized using an approximate density functional theory (DFT) method augmented with an empirical dispersion interaction. The results of the calculations reveal that head-to-tail (AT-TA) and head-to-head (AT-AT) dimers possess a significantly different geometry. The structure of both comp...