Properties of the emitting state of the green fluorescent protein resolved at the CASPT2//CASSCF/CHARMM level

被引：130

作者：

Sinicropi, A

Andruniow, T

Ferré, N

Basosi, R

Olivucci, M

机构：

[1] Univ Siena, Dipartimento Chim, I-53100 Siena, Italy

[2] Wroclaw Univ Technol, Inst Phys & Theoret Chem, Dept Chem, PL-50370 Wroclaw, Poland

[3] Univ Aix Marseille 1, CNRS, UMR 6517, Lab Chim Theor & Modelisat Mol, F-13397 Marseille, France

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2005年 / 127卷 / 33期

关键词：

D O I：

10.1021/ja045269n

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A "brute-force" ab initio CASPT2//CASSCF/CHARMM computational approach is employed to investigate the properties of the emitting state of the wild-type green fluorescence protein. The results indicate that the emitting moiety corresponds to a slightly perturbed H2O-chromophore complex. Thus, the protein matrix seems to be designed in such a way to mimic an environment that is more similar to gas-phase than water solution. Copyright © 2005 American Chemical Society.

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页码：11534 / 11535

页数：2

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