Jump to main content
Jump to site search
PLANNED MAINTENANCE Close the message box

Scheduled maintenance work on Wednesday 27th March 2019 from 11:00 AM to 1:00 PM (GMT).

During this time our website performance may be temporarily affected. We apologise for any inconvenience this might cause and thank you for your patience.


Issue 20, 2013
Previous Article Next Article

Computational screening of one- and two-photon spectrally tuned channelrhodopsin mutants

Author affiliations

Abstract

Optogenetics is by now a well-established field within neuroscience where neuro-response is controlled at the molecular level using the photochemical properties of channelrhodopsin (ChR). In this study the recently published X-ray structure of retinal inside the ChR binding pocket serves as the basis for conducting high-level polarizable embedding quantum mechanical/molecular mechanical (QM/MM) mutation studies with the aim of providing insight into the tuning mechanisms of this remarkable protein. The levels of theory applied are the recently developed PERI-CC2 and PE-DFT approaches. Their computational efficiency makes it possible to rapidly carry out a large number of spectral calculations. This is exploited to construct in silico mutated ChR variants which are characterized in terms of the location of the relevant excitation energy and the magnitude of the two-photon absorption cross section. In turn, this allows us to pinpoint the amino acids that have the largest electrostatic effect on the studied excited state properties. We show that a single/double site mutation strategy in ChR does not perturb the electronic properties of retinal to a degree that satisfies the experimental demand for a significant red-shift. With respect to non-linear absorption we conjecture that the recently synthesized ChETA variant possesses an even larger two-photon cross section than the C1C2 variant and it is thus an ideal candidate for further studies on the two-photon activation of ChR.

Graphical abstract: Computational screening of one- and two-photon spectrally tuned channelrhodopsin mutants

Back to tab navigation

Supplementary files

Publication details

The article was received on 04 Dec 2012, accepted on 26 Mar 2013 and first published on 27 Mar 2013


Article type: Paper
DOI: 10.1039/C3CP44350G
Citation: Phys. Chem. Chem. Phys., 2013,15, 7567-7576

  •   Request permissions

    Computational screening of one- and two-photon spectrally tuned channelrhodopsin mutants

    K. Sneskov, J. M. H. Olsen, T. Schwabe, C. Hättig, O. Christiansen and J. Kongsted, Phys. Chem. Chem. Phys., 2013, 15, 7567
    DOI: 10.1039/C3CP44350G

Search articles by author

Spotlight

Advertisements