Modeling photoabsorption of the asFP595 chromophore

The Journal of Physical Chemistry. a
Ksenia B BravayaA V Nemukhin

Abstract

The fluorescent protein asFP595 is a promising photoswitchable biomarker for studying processes in living cells. We present the results of a high level theoretical study of photoabsorption properties of the model asFP595 chromophore molecule in biologically relevant protonation states: anionic, zwitterionic, and neutral. Ground state equilibrium geometry parameters are optimized in the PBE0/(aug)-cc-pVDZ density functional theory approximation. An augmented version of multiconfigurational quasidegenerate perturbation theory (aug-MCQDPT2) following the state-averaged CASSCF/(aug)-cc-pVDZ calculations is used to estimate the vertical S0-S1 excitation energies for all chromophore species. An accuracy of this approach is validated by comparing the computed estimates of the S0-S1 absorption maximum of the closely related chromophore from the DsRed protein to the known experimental value in the gas phase. An influence of the CASSCF active space on the aug-MCQDPT2 excitation energies is analyzed. The zwitterionic form of the asFP595 chromophore is found to be the most sensitive to a particular choice and amount of active orbitals. This observation is explained by the charge-transfer type of the S0-S1 transition involving the entire co...Continue Reading

References

Oct 6, 1998·Annual Review of Biochemistry·R Y Tsien
Jun 15, 2000·The Journal of Biological Chemistry·K A LukyanovS A Lukyanov
Apr 5, 2001·Proceedings of the National Academy of Sciences of the United States of America·V Molina, M Merchán
Jun 5, 2001·Nature Reviews. Molecular Cell Biology·J Lippincott-SchwartzA Kenworthy
Dec 24, 2002·The Journal of Biological Chemistry·Dmitriy M ChudakovKonstantin A Lukyanov
Jan 14, 2003·Nature Biotechnology·Dmitriy M ChudakovKonstantin A Lukyanov
Jan 28, 2003·Journal of Computational Chemistry·Christopher S Page, Massimo Olivucci
Apr 5, 2003·Science·Jennifer Lippincott-Schwartz, George H Patterson
Dec 18, 2004·Proceedings of the National Academy of Sciences of the United States of America·Tadeusz AndruniówMassimo Olivucci
Apr 13, 2005·Biochemistry·Michael L QuillinS James Remington
Apr 28, 2005·Proceedings of the National Academy of Sciences of the United States of America·Alessandro CembranMarco Garavelli
Sep 2, 2005·Proceedings of the National Academy of Sciences of the United States of America·Martin AndresenStefan Jakobs
May 5, 2006·The Journal of Physical Chemistry. B·Pietro AmatValentina Tozzini
Jul 21, 2006·The Journal of Physical Chemistry. B·M WankoM Elstner
Sep 15, 2006·The Journal of Physical Chemistry. B·Bella GrigorenkoAlexander Nemukhin
Nov 9, 2006·Proceedings of the National Academy of Sciences of the United States of America·Pedro B CotoMassimo Olivucci
Jan 27, 2007·Journal of the American Chemical Society·Seth Olsen, Sean C Smith
May 2, 2007·Proceedings of the National Academy of Sciences of the United States of America·Luis Manuel FrutosMassimo Olivucci
Jun 1, 2007·Journal of the American Chemical Society·Yulia A TretyakovaVladimir I Martynov
Oct 11, 2007·Journal of the American Chemical Society·Ksenia BravayaAlexander Nemukhin
Mar 29, 2008·PLoS Computational Biology·Lars V SchäferHelmut Grubmüller
Jan 1, 2008·Journal of Chemical Theory and Computation·Denis JacqueminCarlo Adamo
Mar 1, 2006·Journal of Chemical Theory and Computation·Alexander V NemukhinStanley K Burt

❮ Previous
Next ❯

Citations

Dec 17, 2009·Journal of Computational Chemistry·Elsa Sanchez-GarciaWalter Thiel
Sep 30, 2009·Proteins·M G KhrenovaA V Nemukhin
Nov 5, 2014·The Journal of Physical Chemistry. B·Vladimir A MironovAlexander V Nemukhin
Dec 20, 2011·Journal of the American Chemical Society·Ganglong CuiWalter Thiel
Apr 21, 2011·The Journal of Physical Chemistry. a·Alexandra Ya FreidzonMichael V Alfimov
Aug 27, 2013·The Journal of Physical Chemistry. B·Mark M HuntressMassimo Olivucci
May 24, 2013·The Journal of Physical Chemistry. B·Bella L GrigorenkoAlexander V Nemukhin
Oct 2, 2013·The Journal of Physical Chemistry. B·Vladimir A MironovAlexander V Nemukhin
Jun 16, 2011·The Journal of Physical Chemistry. B·Alexander L RusanovAlexander P Savitsky
Oct 19, 2016·Chemical Reviews·Atanu AcharyaAnna I Krylov
Dec 10, 2009·The Journal of Physical Chemistry. B·Elsa Sanchez-GarciaWalter Thiel
Jul 25, 2018·Chemical Reviews·Hans LischkaMario Barbatti
May 27, 2020·Journal of the American Chemical Society·Chi-Yun Lin, Steven G Boxer

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.