Xu Yao, Leitner David M
Department of Chemistry and Chemical Physics Program, University of Nevada , Reno, Nevada 89557, United States.
J Phys Chem B. 2014 Jul 17;118(28):7818-26. doi: 10.1021/jp412141z. Epub 2014 Feb 6.
We calculate communication maps for green fluorescent protein (GFP) to elucidate energy transfer pathways between the chromophore and other parts of the protein in the ground and excited state. The approach locates energy transport channels from the chromophore to remote regions of the protein via residues and water molecules that hydrogen bond to the chromophore. We calculate the thermal boundary conductance between GFP and water over a wide range of temperature and find that the interface between the protein and the cluster of water molecules in the β-barrel poses negligible resistance to thermal flow, consistent with facile vibrational energy transfer from the chromophore to the β-barrel waters observed in the communication maps.
我们计算了绿色荧光蛋白（GFP）的通信图谱，以阐明发色团与处于基态和激发态的蛋白质其他部分之间的能量转移途径。该方法通过与发色团形成氢键的残基和水分子，确定了从发色团到蛋白质远端区域的能量传输通道。我们在很宽的温度范围内计算了GFP与水之间的热边界电导，发现蛋白质与β桶中水分子簇之间的界面对于热流的阻力可忽略不计，这与通信图谱中观察到的从发色团到β桶水的便捷振动能量转移一致。
