We present an extension of the CHARMM Drude polarizable force field to enable modeling of polysaccharides containing furanose monosaccharides. The new force field parameters encompass 1 → 2, 1 → 3, 1 → 4 and 1 → 6 pyranose-furanose linkages and 2 → 1 and 2 → 6 furanose-furanose linkages, building on existing hexopyranose and furanose monosaccharide parameters.&lt;span style="font-size:10.8333px"&gt; &lt;/span&gt;The model compounds were chosen to be monomers or glycosidic-linked dimers of Tetrahydropyran (THP) and Tetrahydrofuran (THF) as to contain the key atoms in full carbohydrates. Target data for optimization included two-dimensional potential energy scans of the Φ/Ψ glycosidic dihedral angles in the model compounds computed by quantum mechanical (QM) RIMP2/cc-pVQZ single point energies on MP2/6-31G(d) optimized structures. The primary results show good agreement both with QM data and experimental data.

CHARMM Drude polarizable force field for glycosidic linkages involving furanoses

254th National Meeting (2017)

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