Time-dependent DFT on phytochrome chromophores: A way to the right conformer
RA Matute, R Contreras, L González - The Journal of Physical …, 2010 - ACS Publications
A theoretical approach based on time-dependent density functional theory (TDDFT) together
with a polarizable continuum model for incorporating the bulk effect of the surrounding
environment is used to estimate the excitation energies for the phytochromobilin
chromophore of plant phytochrome. The TDDFT results reproduce well the experimental
values of the absorption maxima and those of the ratio of the spectroscopic bands (Q band
over the Soret band or Q/S index). Our results suggest that the phytochromobilin within the …
with a polarizable continuum model for incorporating the bulk effect of the surrounding
environment is used to estimate the excitation energies for the phytochromobilin
chromophore of plant phytochrome. The TDDFT results reproduce well the experimental
values of the absorption maxima and those of the ratio of the spectroscopic bands (Q band
over the Soret band or Q/S index). Our results suggest that the phytochromobilin within the …
Time-Dependent DFT on Phytochrome Chromophores: AWay to the Right Conformer
R Matute Morales, R Contreras Ramos, L González - 2010 - repositorio.uchile.cl
A theoretical approach based on time-dependent density functional theory (TDDFT) together
with a polarizable continuum model for incorporating the bulk effect of the surrounding
environment is used to estimate the excitation energies for the phytochromobilin
chromophore of plant phytochrome. The TDDFT results reproduce well the experimental
values of the absorption maxima and those of the ratio of the spectroscopic bands (Qband
over the Soret band or Q/S index). Our results suggest that the phytochromobilin within the …
with a polarizable continuum model for incorporating the bulk effect of the surrounding
environment is used to estimate the excitation energies for the phytochromobilin
chromophore of plant phytochrome. The TDDFT results reproduce well the experimental
values of the absorption maxima and those of the ratio of the spectroscopic bands (Qband
over the Soret band or Q/S index). Our results suggest that the phytochromobilin within the …