Assessing Force Field Potential Energy Function Accuracy via a Multipolar Description of Atomic Electrostatic Interactions in RNA

Computational investigations of RNA properties often rely on a molecular mechanical approach to define molecular potential energy. Force fields for RNA typically employ a point charge model of electrostatics, which does not provide a realistic quantum-mechanical picture. In reality, electron distributions around nuclei are not spherically symmetric and are geometry dependent. A multipole expansion method which allows for incorporation of polarizability and anisotropy in a force field is described, and its applicability to modeling the behavior of RNA molecules is investigated. Transferability of the model, critical for force field development, is also investigated.