Vibrational properties of DsRed model chromophores

被引：8

作者：

Tozzini, V

Giannozzi, P ^{[1
]}

机构：

[1] Scuola Normale Super Pisa, NEST, INFM, Pisa, Italy

[2] Scuola Normale Super Pisa, Democritos INFM, I-56126 Pisa, Italy

来源：

CHEMPHYSCHEM | 2005年 / 6卷 / 09期

关键词：

chromophores; density functional calculations; fluorescence; proteins; Raman spectroscopy;

D O I：

10.1002/cphc.200400665

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：

(Figure Presented) Simulating Raman spectra: The vibrational properties of HBMPDI, a model of the chromophore of DsRed (a recently cloned fluorescent protein that emits red light), were calculated in the DFT framework, with gradient-corrected functionals and a plane-wave basis set. Pre-resonance Raman intensities were estimated from Car-Parrinello molecular dynamics runs. The picture shows isodensity surfaces of the HOMO and LUMO of HBMPDI. © 2005 Wiley-VCH Verlag GmbH & Co. KGaA.

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收藏

页码：1786 / 1788

页数：3

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