Cowtan Kevin
Department of Chemistry, University of York, Heslington, York YO10 5DD, England.
Acta Crystallogr D Biol Crystallogr. 2012 Apr;68(Pt 4):328-35. doi: 10.1107/S0907444911039655. Epub 2012 Mar 16.
Two developments in the process of automated protein model building in the Buccaneer software are presented. A general-purpose library for protein fragments of arbitrary size is described, with a highly optimized search method allowing the use of a larger database than in previous work. The problem of assembling an autobuilt model into complete chains is discussed. This involves the assembly of disconnected chain fragments into complete molecules and the use of the database of protein fragments in improving the model completeness. Assembly of fragments into molecules is a standard step in existing model-building software, but the methods have not received detailed discussion in the literature.
本文介绍了海盗软件中蛋白质自动模型构建过程的两项进展。描述了一个用于任意大小蛋白质片段的通用库，其具有高度优化的搜索方法，允许使用比以前工作中更大的数据库。讨论了将自动构建的模型组装成完整链的问题。这涉及将不连续的链片段组装成完整分子，以及使用蛋白质片段数据库来提高模型的完整性。将片段组装成分子是现有模型构建软件中的一个标准步骤，但这些方法在文献中尚未得到详细讨论。
