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Short-wavelength-sensitive 2 (Sws2) visual photopigment models combined with atomistic molecular simulations to predict spectral peaks of absorbance

Patel, Dharmeshkumar ; Barnes, Jonathan E ; Davies, Wayne I L ; Stenkamp, Deborah L ; Patel, Jagdish Suresh MacKerell, Alexander

PLoS computational biology, 2020-10, Vol.16 (10), p.e1008212-e1008212 [Periódico revisado por pares]

United States: Public Library of Science

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Título:
Short-wavelength-sensitive 2 (Sws2) visual photopigment models combined with atomistic molecular simulations to predict spectral peaks of absorbance
Autor: Patel, Dharmeshkumar ; Barnes, Jonathan E ; Davies, Wayne I L ; Stenkamp, Deborah L ; Patel, Jagdish Suresh
MacKerell, Alexander
Assuntos: Absorbance ; Absorption, Radiation ; Amino Acid Sequence ; Amino acids ; Animals ; Avoidance behavior ; Chromophores ; Collaboration ; Computational Biology ; Fishes ; Funding ; Genes ; Genomes ; Homology ; Mathematical models ; Molecular dynamics ; Molecular Dynamics Simulation ; Molecular modelling ; Molecular simulation ; Opsins ; Opsins - chemistry ; Opsins - genetics ; Photons ; Photopigments ; Photoreceptors ; Phylogeny ; Predation ; Proteins ; Regression models ; Retina ; Retina - chemistry ; Retinal Cone Photoreceptor Cells - chemistry ; Simulation ; Social behavior ; Spectra ; Statistical analysis ; Statistical models ; Supervision ; Vertebrates ; Vertebrates - genetics ; Vision, Ocular - genetics ; Vision, Ocular - physiology ; Visual pigments ; Wavelengths
É parte de: PLoS computational biology, 2020-10, Vol.16 (10), p.e1008212-e1008212
Notas: new_version
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The authors have declared that no competing interests exist.
Descrição: For many species, vision is one of the most important sensory modalities for mediating essential tasks that include navigation, predation and foraging, predator avoidance, and numerous social behaviors. The vertebrate visual process begins when photons of the light interact with rod and cone photoreceptors that are present in the neural retina. Vertebrate visual photopigments are housed within these photoreceptor cells and are sensitive to a wide range of wavelengths that peak within the light spectrum, the latter of which is a function of the type of chromophore used and how it interacts with specific amino acid residues found within the opsin protein sequence. Minor differences in the amino acid sequences of the opsins are known to lead to large differences in the spectral peak of absorbance (i.e. the λmax value). In our prior studies, we developed a new approach that combined homology modeling and molecular dynamics simulations to gather structural information associated with chromophore conformation, then used it to generate statistical models for the accurate prediction of λmax values for photopigments derived from Rh1 and Rh2 amino acid sequences. In the present study, we test our novel approach to predict the λmax of phylogenetically distant Sws2 cone opsins. To build a model that can predict the λmax using our approach presented in our prior studies, we selected a spectrally-diverse set of 11 teleost Sws2 photopigments for which both amino acid sequence information and experimentally measured λmax values are known. The final first-order regression model, consisting of three terms associated with chromophore conformation, was sufficient to predict the λmax of Sws2 photopigments with high accuracy. This study further highlights the breadth of our approach in reliably predicting λmax values of Sws2 cone photopigments, evolutionary-more distant from template bovine RH1, and provided mechanistic insights into the role of known spectral tuning sites.
Editor: United States: Public Library of Science
Idioma: Inglês

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Short-wavelength-sensitive 2 (Sws2) visual photopigment models combined with atomistic molecular simulations to predict spectral peaks of absorbance

Patel, Dharmeshkumar ; Barnes, Jonathan E ; Davies, Wayne I L ; Stenkamp, Deborah L ; Patel, Jagdish Suresh MacKerell, Alexander

United States: Public Library of Science

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