Historical overview of ab initio studies on nucleic acid base pairs

HISTORICAL OVERVIEW OF AB INITIO STUDIES ON NUCLEIC ACID BASE PAIRS 

Let us present a brief overview of the ab initio calculations of the interactions of nucleic acid bases. Since the literature is rather wide, we cannot give credit to all studies. We are referencing to those papers which have brought new insight to understanding of DNA structure. 

Ab initio calculations with inclusion of electron correlation were first done on isolated nucleobases. Sponer and Hobza introduced the idea of very flexible and intrinsically nonplanar DNA base amino groups and amino-acceptor interactions into DNA structure analysis [28] and have confirmed the conclusions reached by earlier HF level comprehensive investigations of the nonplanarity of bases by Leszczynski [28fj. Then several base pairs were 

Due to increased computer power the main interest in ab initio studies of base pairs shifted to metal-cation containing clusters important for biomolecules. Carloni and Andreoni characterized the solid-state structure of a platinated base 

Much effort is currently devoted to developing more economical quantum-chemical methods for biopolymers. Semiempirical techniques are very inaccurate (even compared to force fields) for description of molecular interactions [12d,e]. More promising are the Density Functional Theory methods [14]. A high quality DFT method can provide, for some applications, results comparable to those obtained by good quality, traditional ab initio techniques. However, high quality DFT techniques are still costly. Furthermore, no DFT method currently works for dispersion-controlled interactions [12b, 15] 

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