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Molecular Simulation Volume 43, 2017 - Issue 13-16: Proceedings of the 4th International Conference on Molecular Simulation
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Articles

A theoretical study on the optical absorption of green fluorescent protein chromophore in solutions

Ken KajitaDepartment of Molecular Engineering, Kyoto University, Kyoto, Japan.View further author information
,
Hiroshi NakanoDepartment of Molecular Engineering, Kyoto University, Kyoto, Japan.;Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Kyoto, Japan.View further author information
&
Hirofumi SatoDepartment of Molecular Engineering, Kyoto University, Kyoto, Japan.;Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Kyoto, Japan.Correspondence[email protected]
ORCID Iconhttp://orcid.org/0000-0001-6266-9058View further author information
ORCID Icon
Pages 997-1003 | Received 02 Dec 2016, Accepted 30 Mar 2017, Published online: 12 Jun 2017
 
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Abstract

Ethyl 4-(4-hydroxyphenyl) methylidene- 2-methyl-5-oxoimidazolacetate (HBMIA) is a model chromophore of green fluorescent protein. The electronic structure of HBMIA in aqueous solution phase is studied using a hybrid method of quantum chemistry and statistical mechanics, RISM-SCF-SEDD. The solvatochromic shift is correctly reproduced by the present computations.

Notes

No potential conflict of interest was reported by the authors.

Additional information

Funding

The work was financially supported in part by Grant-in-Aid for Scientific Research (C) [grant number JP25410011]; Grants-in-Aid for Scientific Research on Innovative Areas ‘Dynamical ordering of biomolecular systems for creation of integrated functions’ [grant number JP25102002], [grant number JP25102001], [grant number JP15K21708]. Theoretical computations were partly performed using Research Center for Computational Science, Okazaki, Japan. All of them were supported by the Ministry of Education, Culture, Sports, Science and Technology (MEXT) Japan.

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