Assessment of MC-PDFT Excitation Energies for a Set of QM/MM Models of Rhodopsins.

ABSTRACT: A methodology for the automatic production of quantum mechanical/molecular mechanical (QM/MM) models of retinal-binding rhodopsin proteins and subsequent prediction of their spectroscopic properties has been proposed recently by some of the authors. The technology employed for the evaluation of the excitation energies is called Automatic Rhodopsin Modeling (ARM), and it involves the use of the complete active space self-consistent field (CASSCF) method followed by a multiconfiguration second-order perturbation theory (in particular, CASPT2) calculation of external correlation energies. Although it was shown that ARM is capable of successfully reproducing and predicting spectroscopic property trends in chromophore-embedding protein sets, practical applications of such technology are limited

SUBMITTER: Marin MDC 

PROVIDER: S-EPMC7096677 | biostudies-literature | 2019 Mar

REPOSITORIES: biostudies-literature