We present the development of Drude polarizable force field parameters for sulfate- and phosphate-linked carbohydrates. Initial parametrization used model compounds targeting quantum mechanical data on the intramolecular structural and electronic properties and intermolecular interactions. Subsequent validation was performed against J-coupling constants from NMR experiments for heparan sulfate (HS) oligosaccharides and crystal structures of inositol phosphates (IPs) bound to a protein’s pleckstrin homology domain. The results are compared with CHARMM36 additive force field simulations to reveal interactions uniquely realized through the inclusion of polarizability into the system. The validated Drude polarizable force field can be applied to drug design in targeting the receptors for HSs and IPs, which are important signaling molecules in the regulation of cancer tumorigenesis.

Extension of the classical Drude polarizable force field to sulfate- and phosphate-linked carbohydrates

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.