Whether in a test tube or a cell, binding of ions and water to specific sites is inescapably linked with how supramolecular assemblies form and how biomolecules fold and behave. The models based on the 3D-RISM molecular solvation theory and new topological analysis methods that are presented here are powerful computational tools for prediction of site-specific binding to a wide array of biological systems such as: G-quadruplex nucleic acids, ion channels and crown ethers . For the case of nucleic acids in particular these new tools will sharpen our understanding of the fundamental role played by the complex ion atmosphere on nucleic acid folding, stability and function.

Predicting site bound ions and water to nucleic acids using molecular solvation theory

255th National Meeting (2018)

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