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量子精细化在真实空间和互换空间使用Phenix和ORCA软件

Kristoffer J M Lundgren1, Octav Caldararu1, Esko Oksanen1

  • 1Department of Computational Chemistry, Lund University, Chemical Centre, PO Box 124, SE-221 00 Lund, Sweden.

IUCrJ
|September 30, 2024
PubMed
概括

量子精制通过将量子力学与实验数据相结合来增强宏分子结构. 这种方法提高了对连接体和金属位点的准确性,特别是在缺乏经验限制的冷电子显微镜 (cryo-EM) 数据中.

关键词:
铁-酸酶的使用在Mn超氧化物脱酶.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在V-酸酶中.在X射线晶体学.低温电磁波冷却器 (Cryo-EM) 是一个非常好的方法.中子晶体学 中子晶体学颗粒物甲单氧化酶酶的使用量子精细化是一种量子精细化.

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NMR Spectrometers: Resolution and Error Correction01:14

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When magnetic nuclei in a sample achieve resonance and undergo relaxation, the signal detected in NMR is an approximately exponential free induction decay. Fourier transform of an exponential decay yields a Lorentzian peak in the frequency domain. Lorentzian peaks in an NMR spectrum are defined by their amplitude, full width at half maximum, and position, where the peak width is governed by the spin-spin relaxation time alone. In real experiments, however, the applied magnetic field is rendered...
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