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 615 nm. For the wild-type GFP, INDO/S-CIS yielded a
bathochromic shift of 38 nm with respect to its model chromophore in vacuo, which was also in good
agreement with the extrapolated experimental shift of 45 nm.
各種検索
サポート
ヘルプ