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X-ray Crystallography

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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Updated: Jul 4, 2025

Author Spotlight: Advancing Protein Structure Analysis for Drug Development

Author Spotlight: Advancing Protein Structure Analysis for Drug Development

Published on: March 8, 2024

机器学习用于晶体学和结构科学.

Simon J L Billinge¹, Thomas Proffen²

¹Department of Applied Physics and Applied Mathematics, Columbia University, New York, USA.

Acta crystallographica. Section A, Foundations and advances

|January 26, 2024

概括

本概述介绍了晶体学和结构科学中的机器学习 (ML) 应用. 它提供了基础的AI和ML概念以及来自IUCr期刊的历史视角.

科学领域:

结晶学和结构科学
计算科学是一种计算科学.
数据科学是数据科学.

背景情况:

机器学习 (ML) 越来越多地应用于科学研究.
晶体学和结构科学产生适合ML分析的大型数据集.
在这些领域,越来越多的ML文献正在出现.

研究的目的:

提供一个概述的虚拟集合的文章在晶体学和结构科学的ML.
引入基本的人工智能 (AI) 和ML概念.
在IUCr期刊中呈现ML应用的历史背景.

主要方法:

关于IUCr期刊家族中的文章的文献评论 (Acta Crystallographica A,B,D,IUCrJ,同步辐射期刊).
关键AI和ML术语的概念解释.
在结构科学出版物中ML的出现的历史分析.

主要成果:

识别和管理一个专注于晶体学和结构科学中的ML的虚拟收藏.
核心AI和ML术语的可访问的定义.
一个时间表说明了ML在结构科学研究中的历史整合.

关键词:

在IUCr期刊上.人工智能的人工智能是人工智能.深度学习是一种深度学习.机器学习是机器学习.神经网络的神经网络的神经网络

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$Microcrystallography of Protein Crystals and In Cellulo Diffraction$

Microcrystallography of Protein Crystals and In Cellulo Diffraction

Published on: July 21, 2017

Sample Preparation and Transfer Protocol for In-Vacuum Long-Wavelength Crystallography on Beamline I23 at Diamond Light Source

Sample Preparation and Transfer Protocol for In-Vacuum Long-Wavelength Crystallography on Beamline I23 at Diamond Light Source

Published on: April 23, 2021

相关实验视频

Last Updated: Jul 4, 2025

Author Spotlight: Advancing Protein Structure Analysis for Drug Development

Author Spotlight: Advancing Protein Structure Analysis for Drug Development

Published on: March 8, 2024

$Microcrystallography of Protein Crystals and In Cellulo Diffraction$

Microcrystallography of Protein Crystals and In Cellulo Diffraction

Published on: July 21, 2017

Sample Preparation and Transfer Protocol for In-Vacuum Long-Wavelength Crystallography on Beamline I23 at Diamond Light Source

Sample Preparation and Transfer Protocol for In-Vacuum Long-Wavelength Crystallography on Beamline I23 at Diamond Light Source

Published on: April 23, 2021

结论:

虚拟收藏对进入该领域的研究人员来说是一个宝贵的资源.
了解AI和ML基础对于利用这些工具在结构科学中至关重要.
历史视角强调了ML在学科中的逐渐采用和影响.