Binding of ions and water to specific sites is intimately linked with how supramolecular assemblies form and how biomolecules fold and behave in a test-tube, crystal or cell. The new models based on  3D-RISM and new topological analysis methods that I developed are powerful computational tools for prediction of site-specific binding to a wide array of biological systems and molecules relevant to supramolecular chemistry.  Herein, these new tools are applied to crystallographic refinement of a variety of nucleic acids molecules and ion channels using the the AMBER molecular simulation suite coupled with the PHENIX general purpose crystallographic structure refinement program.

Using topology of molecular solvation for biomolecular structural refinement

255th National Meeting (2018)

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