Guanine, Xanthine and Uric Acid Assemblies: Comparative Theoretical and Experimental Studies

An important part in studying Quadruplexes is via theoretical modeling, analysis and prediction. This primarily provides a theoretical background of basic self-assembly processes through which structural and electronic properties of example molecular devices can be calculated. Combined with experimental results, such studies help in predicting new properties and design novel of novel materials.

The folding of G-quadruplexes is directed by controllable factors. The structural basis underlying the precise relationship between DNA sequences and folding into quadruplexes has been investigated towards prediction of structural folds. The theoretical modeling and analysis includes a variety of methods that span from ab initio quantum chemical techniques to classical molecular dynamics. Different computer-based methodologies have been used to study structural properties of quadruplexes with main emphasis on biological applications and drug discovery. Development of multi-scale approaches to treat different theory levels can aid in studying different parts of complex devices (molecule, surface, solution, electrodes etc.).