从基础到实践。
from fundamentals to practice.
作者信息
Urzhumtsev Alexandre, Afonine Pavel V, Adams Paul D
机构信息
IGBMC, CNRS-INSERM-UdS, 1 rue Laurent Fries, B.P.10142, 67404 Illkirch, France ; Université de Lorraine, B.P. 239, Faculté des Sciences et des Technologies, 54506 Vandoeuvre-lès-Nancy, France.
Lawrence Berkeley National Laboratory, One Cyclotron Road, BLDG 64R0121, Berkeley, CA 94720 USA.
出版信息
Crystallogr Rev. 2013 Jul 1;19(4):230-270. doi: 10.1080/0889311X.2013.835806.
The Translation-Libration-Screw-rotation () model of rigid-body harmonic displacements introduced in crystallography by Schomaker & Trueblood (1968) is now a routine tool in macromolecular studies and is a feature of most modern crystallographic structure refinement packages. In this review we consider a number of simple examples that illustrate important features of the model. Based on these examples simplified formulae are given for several special cases that may occur in structure modeling and refinement. The derivation of general formulae from basic principles is also provided. This manuscript describes the principles of modeling, as well as some select algorithmic details for practical application. An extensive list of applications references as examples of TLS in macromolecular crystallography refinement is provided.
由肖梅克和特鲁布拉德（1968年）在晶体学中引入的刚体谐振动的平移-摆动-螺旋旋转（TLS）模型，如今已成为大分子研究中的常规工具，并且是大多数现代晶体学结构精修软件包的一个功能特性。在本综述中，我们考虑了一些简单的例子，这些例子说明了该模型的重要特征。基于这些例子，给出了结构建模和精修中可能出现的几种特殊情况的简化公式。还提供了从基本原理推导一般公式的过程。本手稿描述了TLS建模的原理，以及一些实际应用中的精选算法细节。提供了一份广泛的应用参考文献列表，作为大分子晶体学精修中TLS的示例。
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