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Updated: Jun 11, 2025

Optimizing the Growth of Endothiapepsin Crystals for Serial Crystallography Experiments
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Optimizing the Growth of Endothiapepsin Crystals for Serial Crystallography Experiments

Published on: February 4, 2021

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从多重图的角度改进晶体属性预测

Haowei Feng1, Hua Tian1

  • 1College of Computer Science and Technology (College of Data Science), Taiyuan University of Technology, Taiyuan 030024, China.

Journal of chemical information and modeling
|October 4, 2024
PubMed
概括

这项研究介绍了一种新的潜在多重晶体图神经网络 (PMCGNN),用于预测晶体特性. 新模型增强了晶体图的表示,在多个预测任务中实现了卓越的性能.

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相关概念视频

Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
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