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ABSTRACT:
SUBMITTER: Pagliai M
PROVIDER: S-EPMC6680224 | biostudies-literature | 2017 Mar
REPOSITORIES: biostudies-literature
Pagliai Marco M Mancini Giordano G Carnimeo Ivan I De Mitri Nicola N Barone Vincenzo V
Journal of computational chemistry 20161202 6
The electronic absorption spectra of pyridine and nicotine in aqueous solution have been computed using a multistep approach. The computational protocol consists in studying the solute solvation with accurate molecular dynamics simulations, characterizing the hydrogen bond interactions, and calculating electronic transitions for a series of configurations extracted from the molecular dynamics trajectories with a polarizable QM/MM scheme based on the fluctuating charge model. Molecular dynamics s ...[more]