MA’AT: A Web-Based Application to Determine Rotamer Population Distributions in Solution from Nuclear Magnetic Resonance Spin-Coupling Constants,Journal of Chemical Information and Modeling

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MA’AT: A Web-Based Application to Determine Rotamer Population Distributions in Solution from Nuclear Magnetic Resonance Spin-Coupling Constants
Journal of Chemical Information and Modeling ( IF 5.6 ) Pub Date : 2022-06-22 , DOI: 10.1021/acs.jcim.1c01166
Reagan J Meredith ₁ , Luke Sernau ₁ , Anthony S Serianni ₁

Affiliation

A hybrid experimental–computational method to determine conformational equilibria of molecules in solution has been developed based on the use of redundant nuclear magnetic resonance (NMR) spin–spin coupling constants (spin-couplings; J-couplings), density functional theory (DFT) calculations, and circular statistics. The mathematics that underpins the method, known as MA’AT analysis, is presented, and key components of a computer program that applies this algorithm are discussed. The method was tested using single-state and multi-state models to identify the factors required to obtain reliable results, to establish the limitations of the method, and to highlight techniques to evaluate the uniqueness of solution.

中文翻译：

MA'AT：基于网络的应用程序，用于根据核磁共振自旋耦合常数确定溶液中的旋转异构体种群分布

基于使用冗余核磁共振 (NMR) 自旋-自旋耦合常数（自旋耦合；J耦合）、密度泛函理论 (DFT)，开发了一种混合实验-计算方法来确定溶液中分子的构象平衡计算和循环统计。介绍了支持该方法的数学，称为MA'AT分析，并讨论了应用该算法的计算机程序的关键组件。使用单状态和多状态模型对该方法进行了测试，以确定获得可靠结果所需的因素，确定该方法的局限性，并突出评估解决方案唯一性的技术。

更新日期：2022-06-22

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