A polarizable empirical CHARMM force field will be presented for aldehydes, ketones, acyclic polyalcohols, and acyclic monosaccharides. The explicit treatment of electronic polarizability using the classical Drude oscillator model removes limitations in the CHARMM additive force field due to the need to overestimate molecular dipoles to compensate the implicit polarization effect in the condensed phase, allowing for more accurate treatment of 1) intramolecular conformational energetics and 2) the balance between intra- and intermolecular interactions. The electrostatic parameters and the intramolecular bonding, bending and torsional parameters were optimized against the ab initio and crystal survey data of molecular geometries, dipole moments, relative conformational energies, and vibrational analysis. The Lennard-Jones parameters were adjusted to reproduce the experimental properties of condensed phases, such as molecular volumes, heats of vaporization, and free energies of hydration.

Development of a CHARMM polarizable force field for aldehydes, ketones, acyclic polyalcohols, and acyclic monosaccharides using the Drude oscillator model

244th National Meeting (2012)

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