Fujisaki Hiroshi, Straub John E
Department of Chemistry, Boston University, 590 Commonwealth Avenue, Boston, MA 02215, USA.
Proc Natl Acad Sci U S A. 2005 May 10;102(19):6726-31. doi: 10.1073/pnas.0409083102. Epub 2005 Mar 14.
An overview of theories related to vibrational energy relaxation (VER) in proteins is presented. VER of a selected mode in cytochrome c is studied by using two theoretical approaches. One approach is the equilibrium simulation approach with quantum correction factors, and the other is the reduced model approach, which describes the protein as an ensemble of normal modes interacting through nonlinear coupling elements. Both methods result in similar estimates of the VER time (subpicoseconds) for a CD stretching mode in the protein at room temperature. The theoretical predictions are in accord with previous experimental data. A perspective on directions for the detailed study of time scales and mechanisms of VER in proteins is presented.
本文介绍了与蛋白质振动能量弛豫(VER)相关的理论概述。通过两种理论方法研究了细胞色素c中选定模式的VER。一种方法是带有量子校正因子的平衡模拟方法,另一种是简化模型方法,该方法将蛋白质描述为通过非线性耦合元件相互作用的正常模式的集合。两种方法都得出了在室温下该蛋白质中CD伸缩模式的VER时间(亚皮秒)的相似估计值。理论预测与先前的实验数据一致。本文还提出了关于详细研究蛋白质中VER的时间尺度和机制的方向的展望。