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15N CPMG Relaxation Dispersion for the Investigation of Protein Conformational Dynamics on the µs-ms Timescale
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通过结合Ab Initio分子动力学和相对论NMR计算来查询Hg NMR参数

Leonardo Araujo Schenberg1, Lucas Colucci Ducati1, Jochen Autschbach2

  • 1Department of Fundamental Chemistry, Institute of Chemistry University of Sao Paulo, Sao Paulo, Sao Paulo 05508-000, Brazil.

Inorganic chemistry
|January 11, 2024
PubMed
概括

这项研究表明,相对论密度函数理论 (DFT) 和初始分子动力学 (AIMD) 准确预测-199 NMR (Hg NMR) 化学转移和有机金属复合体的合常数. 量子化学有助于解释实验性Hg NMR数据.

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