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Estimating orientation factors in the FRET theory of fluorescent proteins: the TagRFP-KFP pair and beyond.

ABSTRACT: The orientation factor ?(2), one of the key parameters defining Förster resonance energy transfer efficiency, is determined by the transition dipole moment orientations of the donor and acceptor species. Using the results of quantum chemical and quantum mechanical/molecular mechanical calculations for the chromophore-containing pockets in selected colored proteins of the green fluorescent protein family, we derived transition dipole moments corresponding to the S0,min ? S1 excitation for green fluorescent protein, red fluorescent protein (TagRFP), and kindling fluorescent protein, and the S1,min ? S0 emission for TagRFP. These data allowed us to estimate ?(2) values for the TagRFP-linker-kindling fluorescent protein tetrameric complex required for constructing novel sensors.

SUBMITTER: Khrenova M

PROVIDER: S-EPMC4286598 | biostudies-literature | 2015 Jan

REPOSITORIES: biostudies-literature

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Estimating orientation factors in the FRET theory of fluorescent proteins: the TagRFP-KFP pair and beyond.

Khrenova Maria M Topol Igor I Collins Jack J Nemukhin Alexander A

Biophysical journal 20150101 1

The orientation factor κ(2), one of the key parameters defining Förster resonance energy transfer efficiency, is determined by the transition dipole moment orientations of the donor and acceptor species. Using the results of quantum chemical and quantum mechanical/molecular mechanical calculations for the chromophore-containing pockets in selected colored proteins of the green fluorescent protein family, we derived transition dipole moments corresponding to the S0,min → S1 excitation for green f ...[more]

PMID: 25564859

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Project description:Multi-configuration pair-density functional theory (MC-PDFT) has proved to be a powerful way to combine the capabilities of multi-configuration self-consistent-field theory to represent the an electronic wave function with a highly efficient way to include dynamic correlation energy by density functional theory. All applications reported previously involved complete active space self-consistent-field (CASSCF) theory for the reference wave function. For treating large systems efficiently, it is necessary to ask whether good accuracy is retained when using less complete configuration interaction spaces. To answer this question, we present here calculations employing MC-PDFT with the separated pair (SP) approximation, which is a special case (defined in this article) of generalized active space self-consistent-field (GASSCF) theory in which no more than two orbitals are included in any GAS subspace and in which inter-subspace excitations are excluded. This special case of MC-PDFT will be called SP-PDFT. In SP-PDFT, the electronic kinetic energy and the classical Coulomb energy, the electronic density and its gradient, and the on-top pair density and its gradient are obtained from an SP approximation wave function; the electronic energy is then calculated from the first two of these quantities and an on-top density functional of the last four. The accuracy of the SP-PDFT method for predicting the structural properties and bond dissociation energies of twelve diatomic molecules and two triatomic molecules is compared to the SP approximation itself and to CASSCF, MC-PDFT based on CASSCF, CASSCF followed by second order perturbation theory (CASPT2), and Kohn-Sham density functional theory with the PBE exchange-correlation potential. We show that SP-PDFT reproduces the accuracy of MC-PDFT based on the corresponding CASSCF wave function for predicting C-H bond dissociation energies, the reaction barriers of pericyclic reactions and the properties of open-shell singlet systems, all at only a small fraction of the computational cost.

Dataset Information

Estimating orientation factors in the FRET theory of fluorescent proteins: the TagRFP-KFP pair and beyond.

Publications

Estimating orientation factors in the FRET theory of fluorescent proteins: the TagRFP-KFP pair and beyond.

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