标题： 结构确定 显示英文标题

标题： Structure determination

摘要： 虽然有许多关于蛋白质结构、分子模拟、热力学和生物信息学方法的优秀教材，但目前尚无适合该领域结构生物信息学的入门级书籍。 本书旨在介绍结构生物信息学，这是前述主题交汇的领域，通过计算分析探索三维蛋白质结构。 我们提供了现有计算技术的概述，用于验证、模拟、预测和分析蛋白质结构。 更重要的是，它将提供有关如何以及何时使用这些技术的实用知识。 我们将从三个主要角度考虑蛋白质：蛋白质结构量化、蛋白质结构预测以及蛋白质模拟与动力学。 本书的主要重点是提供关于蛋白质结构测定实验技术的背景知识。 重点放在X射线晶体学和核磁共振光谱学（NMR）上，它们是目前确定可溶性蛋白质结构的主要方法。 我们还将介绍冷冻电子显微镜（cryo-EM）和电子衍射，这些方法更适合分析膜蛋白和较大的蛋白质复合物。 最后，总结了一些更定性的技术，用于获得对蛋白质整体结构和动态的深入了解。 请注意，本节关于蛋白质结构测定的介绍旨在使读者熟悉不同的实验技术及其优缺点，但本书不涉及这些概念的详细数学和技术描述。 显示英文摘要

摘要： While many good textbooks are available on Protein Structure, Molecular Simulations, Thermodynamics and Bioinformatics methods in general, there is no good introductory level book for the field of Structural Bioinformatics. This book aims to give an introduction into Structural Bioinformatics, which is where the previous topics meet to explore three dimensional protein structures through computational analysis. We provide an overview of existing computational techniques, to validate, simulate, predict and analyse protein structures. More importantly, it will aim to provide practical knowledge about how and when to use such techniques. We will consider proteins from three major vantage points: Protein structure quantification, Protein structure prediction, and Protein simulation & dynamics. The main emphasis of this work is to provide a background on experimental techniques for protein structure determination. The focus is set on X-ray crystallography and Nuclear Magnetic Resonance spectroscopy (NMR), which are by far the main methods used to determine the structure of soluble proteins. We will also introduce cryogenic Electron Microscopy (cryo-EM) and electron diffraction which are more suited to analyze membrane proteins and larger protein complexes. At the end, more qualitative techniques are summarized that are used to obtain insight on the overall structure and dynamics of proteins. Note that this introduction to protein structure determination aims at familiarizing the reader to different experimental techniques, their benefits and bottlenecks, but that a thorough mathematical and technical description of the concept is beyond the scope of this work.