氢键对绿色荧光蛋白发色团类似物双光子吸收特性的影响  

Effects of Hydrogen Bonds on Two-Photon Absorption of Green Fluorescent Protein Chromophore Analogue

作　　者：张纹莹 耿明慧 马雪雪 赵珂[1] Wenying Zhang;Minghui Geng;Xuexue Ma;Ke Zhao(School of Physics and Electronics,Shandong Normal University,Jinan 250358,China)

机构地区：[1]山东师范大学物理与电子科学学院,济南250358

出　　处：《Chinese Journal of Chemical Physics》2023年第4期434-442,I0035,共10页化学物理学报（英文）

基　　金：supported by the Shandong Provincial Natural Science Foundation,China(No.ZR2020MA078).

摘　　要：本文采用分子动力学模拟和量子化学计算相结合的方法,研究了氢键对一种新型供体-受体型绿色荧光蛋白发色团类似物的双光子吸收性质的影响从分子动力学模拟中提取了氢键复合物的可能构型,并利用二次响应理论方法计算了发色团及其各种氢键复合物的双光子吸收性质,建立了氢键结构与双光子吸收性质之间的关系.结果表明,发色团与溶剂水分子可以通过O…H-O,N-H…O和NH-O三种类型氢键相结合.O…H-O键的形成导致吸收波长发生红移,双光子吸收截面在一定程度上减小.N…HO键可以在较长波长处显著增强双光子吸收,而N…H-O键会使吸收波长蓝移,并显著降低双光子吸收截面。应用两态模型,解释了氢键效应产生的原因,并绘制了相关分子轨道,分析了电荷转移特性,此外,通过统计各种氢键复合物的几率,获得了平均双光子吸收谱.本研究为利用氢键网络设计双光子吸收材料提供了良好的理论指导.Effects of hydrogen bonds on two-photon absorption(TPA)of a new donor-acceptor type green fluorescent protein chromophore analogue are investigated by employing a combined molecular dynamicsandquantumchemistry method.The probable configurations of the chromophore in water are extracted from molecular dynamics simulation and the TPA properties of more than twenty hydrogen bond complexes are computed by quadratic response theory.Thereby,the structure and property relations are established.Three types of hydrogen bonds including O…-H-O,N-H…O and N…H-O can be formed between the chromophore and water molecules.The O…H-O induces a little decrease of TPA cross section with a red-shifted wavelength.The N-H…O gives rise to a great enhancement of TPA at a longer wavelength,while the N…H-O decreases TPA significantly and makes the wavelength blue-shifted.The reasons for these effects are rationalized well by using a two-state model analysis.The related molecular orbitals are also plotted to visualize the charge transfer characters.In addition,the averaged TPA spectrum is obtained by calculating the probabilities of various hydrogen bond complexes.Our research could provide a good insight into the design of two-photon materials by making use of hydrogen bond networks.

关 键 词：双光子吸收 氢键 分子动力学模拟 绿色荧光蛋白 

分 类 号：R318[医药卫生—生物医学工程] O657.3[医药卫生—基础医学] TQ617.3[理学—分析化学]