http://orcid.org/0000-0001-6266-9058
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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.