Time-dependent density-functional approach for biological chromophores:: The case of the green fluorescent protein -: art. no. 258101

被引：173

作者：

Marques, MAL ^{[1
]}

López, X

Varsano, D

Castro, A

Rubio, A

机构：

[1] UPVEHU, Fac Quim, Dept Fis Mat, San Sebastian 20018, Spain

[2] UPVEHU, Fac Quim, Dept Quim, San Sebastian 20018, Spain

[3] DIPC, San Sebastian 20018, Spain

[4] Univ Valladolid, Dept Fis Teor, E-47011 Valladolid, Spain

[5] UPVEHU, CSIC, Ctr Mixto, San Sebastian 20018, Spain

来源：

PHYSICAL REVIEW LETTERS | 2003年 / 90卷 / 25期

关键词：

D O I：

10.1103/PhysRevLett.90.258101

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We performed first-principles calculations of the optical response of the green fluorescent protein (GFP) within a combined quantum-mechanical molecular-mechanics and time-dependent density-functional theory approach. The computed spectra are in excellent agreement with experiments assuming the presence of two, protonated and deprotonated, forms of the photoreceptor in a similar to4:1 ratio, which supports the conformation model of photodynamics in GFP. Furthermore, we discuss charge transfer, isomerization, and environment effects. The present approach allows for systematic studies of excited-state electron-ion dynamics in biological systems.

引用

页数：4

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