Relationship between structure and optical properties in green fluorescent proteins:: a quantum mechanical study of the chromophore environment

被引:81
作者
Laino, T
Nifosì, R
Tozzini, V
机构
[1] INFM, NEST, I-56126 Pisa, Italy
[2] Scuola Normale Super Pisa, I-56126 Pisa, Italy
关键词
green fluorescent proteins; density functional theory; semiempirical calculations;
D O I
10.1016/j.chemphys.2003.10.040
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The present paper reports the first quantum mechanical modeling of a realistic chromophore environment of the green fluorescent proteins (GFPs). Based on density functional theory (DFT) and semiempirical calculation, we studied the effect of each amino acid in close contact with the chromophore and derived a quantitative and predictive relationship between structure and optical properties. On the basis of this relationship, the structural, optical and vibrational properties of the different states of wildtype GFP and of two mutants, EGFP (F64L/S65T) and E(2)GFP (F64L/S65T/T203Y), are then specifically studied. This approach can be applied to infer some structural features of spectroscopic states for which no structural data is available, such as the dark states involved in GFP photodynamics. (C) 2003 Elsevier B.V. All rights reserved.
引用
收藏
页码:17 / 28
页数:12
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