Polarizable empirical force field for nitrogen-containing heteroaromatic compounds based on the classical Drude oscillator.

ABSTRACT: The polarizable empirical CHARMM force field based on the classical Drude oscillator has been extended to the nitrogen-containing heteroaromatic compounds pyridine, pyrimidine, pyrrole, imidazole, indole, and purine. Initial parameters for the six-membered rings were based on benzene with nonbond parameter optimization focused on the nitrogen atoms and adjacent carbons and attached hydrogens. In the case of five-member rings, parameters were first developed for imidazole and transferred to pyrrole. Optimization of all parameters was performed against an extensive set of quantum mechanical and experimental data. Ab initio data were used for the determination of initial electrostatic parameters, the vibrational analysis, and in the optimization of the relative magnitudes of the Lennard-Jones

SUBMITTER: Lopes PE 

PROVIDER: S-EPMC2704921 | biostudies-literature | 2009 Sep

REPOSITORIES: biostudies-literature