1. Theoretical study on the absorption maxima of real GFPs
- Author
-
Matsuura, Azuma, Hayashi, Tomohiko, Sato, Hiroyuki, Takahashi, Atsuya, and Sakurai, Minoru
- Subjects
- *
ABSORPTION , *GREEN fluorescent protein , *EXCITED state chemistry , *MEASUREMENT errors , *EXTRAPOLATION , *CHROMIC materials - Abstract
Abstract: The excited-state calculations for the real green fluorescent protein (GFP) and its mutants, including the wild-type GFP, Y66F, blue fluorescent protein, and cyan fluorescent protein, were carried out at the INDO/S-CIS//ONIOM (B3LYP/6-31G∗∗:AMBER) level. The numbers of singly excited configuration state functions at INDO/S-CIS were over 20 million. The calculated absorption maxima were in good agreement with the experimental data with a computational error of ⩽15nm. For the wild-type GFP, INDO/S-CIS yielded a bathochromic shift of 38nm with respect to its model chromophore in vacuo, which was also in good agreement with the extrapolated experimental shift of 45nm. [Copyright &y& Elsevier]
- Published
- 2010
- Full Text
- View/download PDF