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I develop and apply computational tools and theoretical chemistry methods to investigate and predict the dynamics, response to environmental conditions, and macroscopic behavior of prototypical nucleic acids systems. My research approach aims to explicitly capture the unique features of nucleic acids while harnessing their similarities with other molecules that are relevant for biology or supramolecular chemistry. Looking ahead, I see my current work setting the stage for future investigations of large dyna
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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 3D-RISM and new topological analysis methods that I develop are powerful computational tools for prediction of site-specific binding to a wide array of biological systems and molecules relevant to supramolecular chemistry. For the case of nucleic acids in particular these new tools will sharpen - in an unprecede