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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Molecular Dynamics of Poly(benzylphenyl ether) Dendrimers:Effects of Backfolding on Fbrster Energy-Transfer Rates
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Molecular Dynamics of Poly(benzylphenyl ether) Dendrimers:Effects of Backfolding on Fbrster Energy-Transfer Rates

机译：聚（苄基苯基醚）树枝状大分子的分子动力学：反折对Fbrster能量传递速率的影响

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摘要

We present the results of structural studies of poly(benzylphenyl ether) dendrimers (PBPE dendrimers) using classical molecular dynamics simulations.Specifically,we focus on four generations of PBPE dendrimer at 298 K.Our objectives are to calculate donor/acceptor distances and Forster energy-transfer rates as a function of dendrimer generation.Analyses of the trajectories from molecular dynamics simulations provide information about the radius of gyration and atomic and phenyl group density distributions in generations one through four of the dendrimer.Several different methods for computing rate constants are discussed.The methods include various estimates of average donor/acceptor distances and direct exponential fits to simulated rise-time data.The results can be correlated with observed photophysical properties of dendrimers in related systems containing donor/acceptor pairs.We demonstrate that the wrapping of peripheral groups to the core of the dendrimer leads to very short donor/acceptor distances that dominate the energy-transfer rates.
机译：我们使用经典的分子动力学模拟给出了聚（苄基苯基醚）树枝状聚合物（PBPE树枝状聚合物）的结构研究结果。特别是，我们重点研究了298 K下的四代PBPE树枝状聚合物。我们的目标是计算供体/受体距离和Forster能量-转移速率随树状大分子的生成而变化该方法包括各种估计的平均供体/受体距离以及对模拟上升时间数据的直接指数拟合，其结果可以与在包含供体/受体对的相关系统中观察到的树枝状聚合物的光物理性质相关联。树枝状聚合物核心的基团导致很短的dono r /受体距离决定着能量传递速率。

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