ROSETTA3：一个用于大分子模拟与设计的面向对象软件套件。
ROSETTA3: an object-oriented software suite for the simulation and design of macromolecules.
作者信息
Leaver-Fay Andrew, Tyka Michael, Lewis Steven M, Lange Oliver F, Thompson James, Jacak Ron, Kaufman Kristian, Renfrew P Douglas, Smith Colin A, Sheffler Will, Davis Ian W, Cooper Seth, Treuille Adrien, Mandell Daniel J, Richter Florian, Ban Yih-En Andrew, Fleishman Sarel J, Corn Jacob E, Kim David E, Lyskov Sergey, Berrondo Monica, Mentzer Stuart, Popović Zoran, Havranek James J, Karanicolas John, Das Rhiju, Meiler Jens, Kortemme Tanja, Gray Jeffrey J, Kuhlman Brian, Baker David, Bradley Philip
机构信息
Department of Biochemistry, University of North Carolina, Chapel Hill, North Carolina, USA.
出版信息
Methods Enzymol. 2011;487:545-74. doi: 10.1016/B978-0-12-381270-4.00019-6.
We have recently completed a full re-architecturing of the ROSETTA molecular modeling program, generalizing and expanding its existing functionality. The new architecture enables the rapid prototyping of novel protocols by providing easy-to-use interfaces to powerful tools for molecular modeling. The source code of this rearchitecturing has been released as ROSETTA3 and is freely available for academic use. At the time of its release, it contained 470,000 lines of code. Counting currently unpublished protocols at the time of this writing, the source includes 1,285,000 lines. Its rapid growth is a testament to its ease of use. This chapter describes the requirements for our new architecture, justifies the design decisions, sketches out central classes, and highlights a few of the common tasks that the new software can perform.
我们最近完成了ROSETTA分子建模程序的全面重新架构，对其现有功能进行了概括和扩展。新架构通过为强大的分子建模工具提供易于使用的接口，实现了新协议的快速原型设计。此次重新架构的源代码已作为ROSETTA3发布，可供学术使用，免费获取。发布时，它包含470,000行代码。在撰写本文时，算上目前尚未发布的协议，源代码包括1,285,000行。它的快速增长证明了其易用性。本章描述了我们新架构的要求，说明了设计决策的合理性，概述了核心类，并重点介绍了新软件可以执行的一些常见任务。
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