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Updated: Jul 12, 2025

Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex
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Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex

Published on: July 27, 2022

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定向NMR光谱的模拟:结合分子动力学和化学转移张量计算

Ulrich Sternberg1,2, Raiker Witter3,4,5,6

  • 1Karlsruhe Institute of Technology (KIT), Karlsruhe, Germany.

Magnetic resonance in chemistry : MRC
|October 26, 2023
PubMed
概括

这项研究引入了一种新方法,将分子动力学模拟与张量定向约束 (MDOC) 结合起来,以解释固态NMR光谱,特别是对于非螺旋和具有运动的. 该方法精确模拟了PISEMA模式,并揭示了格拉米西丁A的移动性差异.

关键词:
15N 化学转移张量器D-氨基酸是一种D-氨基酸.在MDOC中,MDOC是MDOC.皮塞马 (PISEMA) 是一个词.化学转移的限制 化学转移的限制双极1H-15N合器的双极合器草甘素A是一种分子动力学分子动力学订单参数 订单参数定向的限制 方向的限制

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