Fundamental and practical aspects of molecular dynamics using tensorial orientational constraints
Fundamental and practical aspects of molecular dynamics using tensorial orientational constraints
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DOI：
10.1080/02678292.2020.1729424
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发表时间：
2020-03-05
期刊：
影响因子：
2.2
通讯作者：
Luy, Burkhard
中科院分区：
文献类型：
--
作者：
Di Pietro, Maria Enrica;Tzvetkova, Pavleta;Luy, Burkhard
残余偶极耦合是高分辨率NMR光谱学中的重要结构参数，即使在困难的情况下也可以确定小到中等大小分子的构型和构象。然而，柔性分子的数据解释是苛刻的，并且与已建立的方法相关的几个下降。随着分子动力学取向张量约束（MDOC）方法，直到最近才有一个有前途的方法来解释RDC已被报道。在这里，给出了MDOC的关键方程和最常用的对齐张量概念的基本推导，突出了两种方法的深刻差异。接下来的数学推导，也得到的结构和取向合奏，重要的模拟参数的设置，张量约束的具体效果，以及预期结果的性质的有效性进行了详细讨论。
Residual Dipolar Couplings are important structural parameters in high resolution NMR spectroscopy that allow the determination of configuration and conformation of small-to-medium-sized molecules even in difficult cases. The data interpretation for flexible molecules, however, is demanding and several downfalls are associated with established methods. With the Molecular Dynamics using Orientational tensorial Constraints (MDOC) approach, only recently a promising method for interpreting RDCs has been reported. Here, a fundamental derivation of the key equations of MDOC and the most commonly used alignment tensor concept is given, highlighting the profound differences of the two approaches. Next to the mathematical derivation, also the validity of resulting structural and orientational ensembles, the setting of important simulation parameters, the specific effect of tensorial constraints, and the nature of the expected outcomes are discussed in detail.