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Updated: Jun 30, 2025

Contrast-Matching Detergent in Small-Angle Neutron Scattering Experiments for Membrane Protein Structural Analysis and Ab Initio Modeling
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Published on: October 21, 2018

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模拟溶剂效应和P-NMR屏蔽计算与COBRAMM的融合

Francesco Calcagno1,2, Boris Maryasin3,4, Marco Garavelli1

  • 1Department of Industrial Chemistry "Toso Montanari", University of Bologna, Bologna, Italy.

Journal of computational chemistry
|March 21, 2024
PubMed
概括

这项研究调查了溶剂对-31核磁共振 (NMR) 参数的影响,强调了先进计算方法的好处. 将分子动力学 (MD) 与量子力学/分子力学 (QM/MM) 模拟相结合,可以提高NMR化学转移预测的准确性.

关键词:
这是NMR的NMR.QM/MM QM/MM QM/MM QM/MM QM/MM QM/MM QM/MM QM/MM QM/MM QM/MM QM/MM QM/MM QM/MM QM/MM QM/MM自动化的计算协议.密度函数理论密度函数理论分子动力学分子动力学

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