Molecular mechanics force field parameterization of the fluorescent probe rhodamine 6G using automated frequency matching
Molecular mechanics force field parameterization of the fluorescent probe rhodamine 6G using automated frequency matching
复制标题
使用自动频率匹配对荧光探针罗丹明 6G 进行分子力学力场参数化
DOI：
10.1002/jcc.10190
复制
发表时间：
2003
影响因子：
3
通讯作者：
Jeremy C. Smith
中科院分区：
文献类型：
--
作者：
A. Vaiana;A. Schulz;J. Wolfrum;M. Sauer;Jeremy C. Smith
新的单分子荧光实验技术促使人们越来越需要开发染料标记生物分子的精细计算模型。作为对荧光标记的生物分子进行有用的分子模拟的必要的第一步，我们已经推导出了常用染料罗丹明6 G（R6 G）的力场。使用一种新的自动化方法，包括拟合分子力学势的振动频率和本征向量投影来自量子化学计算。该方法是基准上的一系列芳香族分子，然后应用到R6 G获得新的参数。推导的力场很好地再现了R6 G的晶体结构。© 2003 Wiley Periodicals，Inc. J Comput Chem 24：632-639，2003
Novel single‐molecule fluorescence experimental techniques have prompted a growing need to develop refined computational models of dye‐tagged biomolecules. As a necessary first step towards useful molecular simulations of fluorescence‐labeled biomolecules, we have derived a force field for the commonly used dye, rhodamine 6G (R6G). A novel automated method is used that includes fitting the molecular mechanics potential to both vibrational frequencies and eigenvector projections derived from quantum chemical calculations. The method is benchmarked on a series of aromatic molecules then applied to derive new parameters for R6G. The force field derived reproduces well the crystal structure of R6G. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 632–639, 2003