Dielectric effects due to the environment on the structure and proton affinity of retinal Schiff base models

Emad Tajkhorshid, Sándor Suhai

Research output: Contribution to journalArticle

Abstract

We performed DFT calculations, using the DMOL implementation of the COSMO solvent model, to investigate the effect of different dielectric responses of the environment on the structure and electronic configuration of two unsubstituted Schiff base models of retinal, including three and four conjugated double bonds, as well as a monomethylated model. The results show that the application of different dielectric constants in the calculations significantly influences the proton affinity of the molecule. Applying a continuum model as a model for the protein environment, we may conclude that the protein can efficiently adjust the pKa of the chromophore by modifying local screening effects in the vicinity of the retinal Schiff base and, in this way, control the proton transfer.

Original languageEnglish (US)
Pages (from-to)457-464
Number of pages8
JournalChemical Physics Letters
Volume299
Issue number5
DOIs
StatePublished - Jan 16 1999
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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