A multitechnique maximum entropy approach to the determination of the orientation and conformation of flexible molecules in solution
A multitechnique maximum entropy approach to the determination of the orientation and conformation of flexible molecules in solution
复制标题
确定溶液中柔性分子的方向和构象的多技术最大熵方法
DOI：
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发表时间：
1998
期刊：
影响因子：
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通讯作者：
C. Zannoni
中科院分区：
文献类型：
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作者：
R. Berardi;F. Spinozzi;C. Zannoni
我们提出了一种最大熵方法，可以同时分析不同类型的实验数据，以获得溶液中柔性分子的构象信息。我们考虑了各种 NMR 可观测值（偶极、四极、J 耦合、核奥豪瑟增强）以及介电和中子散射技术，并使用常见的定向构象有序参数形式来表达它们。然后，我们展示如何在结构信息中反转这些可观察量，从而允许连续或离散的内部自由度以及任何可用的先验信息。我们证明了该方法在一些末端卤代烷基链的模拟 1HNMR、2HNMR 和介电数据上的潜力，并展示了通过同时分析不同和互补的数据集而获得的构象分析的改进。
We present a maximum entropy method that allows the simultaneous analysis of different types of experimental data in order to obtain conformational information on flexible molecules in solution. We consider various NMR observables (dipolar, quadrupolar, J-couplings, nuclear Overhauser enhancements), and dielectric and neutron scattering techniques, and we express them using a common formalism in terms of orientational–conformational order parameters. We then show how these observables can be inverted in structural information allowing for continuous or discrete internal degrees of freedom and for any available prior information. We demonstrate the potentialities of the method on simulated 1HNMR, 2HNMR and dielectric data for some terminally halogenated alkyl chains and show the improvement in conformational analysis obtained by simultaneously analyzing different and complementary data sets.