Complete-active-space self-consistent-field/Amber parameterization of the Lys296–retinal–Glu113 rhodopsin chromophore-counterion system

@article{Ferr2004CompleteactivespaceSP,
  title={Complete-active-space self-consistent-field/Amber parameterization of the Lys296–retinal–Glu113 rhodopsin chromophore-counterion system},
  author={Nicolas Ferr{\'e} and Alessandro Cembran and Marco Garavelli and Massimo Olivucci},
  journal={Theoretical Chemistry Accounts},
  year={2004},
  volume={112},
  pages={335-341}
}
Abstract.A special hybrid quantum mechanics/molecular mechanics forcefield is defined, parameterized and validated for studying the photoisomerization path of the retinal chromophore in the rhodopsin protein. It couples a multireference ab initio Hamiltonian (CASSCF and second-order multireference many-body perturbation theory using a CASSCF reference) to describe the chromophore while the rest of the protein is approximated with the Amber forcefield. The frontier has been carefully… CONTINUE READING