The dielectric response to photoexcitation of GFP: A molecular dynamics study

被引：11

作者：

Xu, Yao

Gnanasekaran, Ramachandran

Leitner, David M. ^{[1
]}

机构：

[1] Univ Nevada, Dept Chem, Reno, NV 89557 USA

来源：

CHEMICAL PHYSICS LETTERS | 2013年 / 564卷

基金：

美国国家科学基金会;

关键词：

SOLVATION DYNAMICS; WATER DYNAMICS; PROTON-TRANSFER; STOKES SHIFT; HYDRATION; PROTEINS; DNA; SIMULATION; SURFACE; STATE;

D O I：

10.1016/j.cplett.2013.02.002

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 dielectric response to photoexcitation of the Green Fluorescent Protein (GFP) chromophore and contributions to it from water and GFP are computed by molecular simulations using a force field for the chromophore parametrized by ab initio calculations of ground and excited states. The chromophore is embedded in the beta-barrel where it is surrounded by about 10 waters, which are found to play a significant role in slow dielectric relaxation. Dynamics of hydrogen bonds between water and GFP is examined and found to be slower and more heterogeneous for hydrogen bonds inside the beta-barrel than in the hydration layer around GFP. (C) 2013 Elsevier B. V. All rights reserved.

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页码：78 / 82

页数：5

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