Transferring molecular structure data various approaches

There are numerous experimental methods to investigate quadruplex DNA and monitor and quantify its interactions with low-molecular ligands [24-26], Besides biochemical and electrophoretic methods [27], various biophysical approaches are available, including e.g. absorption spectroscopy [28, 29], circular dichroism spectroscopy [29, 30], fluorescence resonance energy transfer (FRET) [31, 32], fluorescence melting assays [33] and other fluorescence-based techniques, and mass spectrometry [25], Another popular approach for studying biomolecular interactions in G-quadruplexes is surface plasmon resonance (SPR) [34-36], These methods provide valuable and diverse structural, kinetic and thermodynamic data. 

Finally, it should be emphasized diat the quantities dp/dQ contain in a radier obscure form the structural information sought. This is due to the very complex nature of normal coordinates. It is, therefore, essential to fiulher reduce the erqierimental dp/dQk. derivatives into quantities characterizing electrical properties of molecular sub-units atomic groupings, chemical bonds or individual atoms. Various theoretical formulations for analysis of vibrational intensities have bemi put forward. The approaches developed are quite analogous to the anal)rsis of vibrational frequencies in tarns of force constants. As known, force constants may be associated with properties of molecular sub-units. If such a rationalization of intensity data is successfully performed, anothm irrqrortant aim of spectroscopy studies may become possible quantitative prediction of vibrational intensities by transferring intensity parameters between molecules containing the same... 

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