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Updated: Jun 7, 2025

Crystallization and Structural Determination of an Enzyme:Substrate Complex by Serial Crystallography in a Versatile Microfluidic Chip
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晶体结构预测的大规模参数估计. 第1部分:数据集,方法和实施

D H Bowskill1, B I Tan1, A Keates2

  • 1Department of Chemical Engineering, Sargent Centre for Process Systems Engineering and Institute for Molecular Science and Engineering, Imperial College London, London SW7 2AZ, U.K.

Journal of chemical theory and computation
|November 12, 2024
PubMed
概括

这项研究引入了一个新的数据库和算法,以改进晶体结构预测 (CSP) 的混合ab initio/实证力场 (HAIEFF) 模型. 这些进步解决了力场参数化的瓶,提高了多态稳定性分析的准确性.

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相关概念视频

X-ray Crystallography02:18

X-ray Crystallography

The size of the unit cell and the arrangement of atoms in a crystal may be determined from measurements of the diffraction of X-rays by the crystal, termed X-ray crystallography.
Diffraction
Diffraction is the change in the direction of travel experienced by an electromagnetic wave when it encounters a physical barrier whose dimensions are comparable to those of the wavelength of the light. X-rays are electromagnetic radiation with wavelengths about as long as the distance between neighboring...
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