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首页> 外文期刊>Proteins: Structure, Function, and Genetics >Protein-protein docking: progress in CAPRI rounds 6-12 using a combination of methods: the introduction of steered solvated molecular dynamics.
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Protein-protein docking: progress in CAPRI rounds 6-12 using a combination of methods: the introduction of steered solvated molecular dynamics.

机译：蛋白质-蛋白质对接：使用多种方法在CAPRI第6-12轮中取得进展：引入了引导的溶剂化分子动力学。

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摘要

In recent rounds of CAPRI, the Bii group has employed a combination of techniques for the prediction of the structure of protein-protein complexes. We currently use third-party software for rigid-body and semiflexible docking (MolFit, 3D-Dock, RosettaDock), and our own steered molecular dynamics (SMD) technique for flexible refinement. SMD has also been found to be useful for discriminating near-native from false positive docking decoys. In addition to this, a variety of sources of information, including multiple descriptors of interface quality combined with a QSAR-like technique, published biological information, and continuum electrostatics calculations, are also used in the assessment of candidate complexes. We shall concentrate on results for CAPRI rounds 9-11 (targets 24-27). In these rounds, the Bii group has been successful in submitting a medium quality model for each of CAPRI targets 25 and 26, and a model of acceptable quality for target 27.
机译：在最近几轮的CAPRI中，Bii小组采用了多种技术组合来预测蛋白质-蛋白质复合物的结构。我们目前使用第三方软件进行刚体和半柔性对接（MolFit，3D-Dock，RosettaDock），以及我们自己的分子导向动力学（SMD）技术进行灵活改进。还发现，SMD可用于将近自然物种与假阳性对接诱饵区分开。除此之外，各种信息源，包括与QSAR样技术相结合的界面质量的多个描述符，已公开的生物学信息以及连续体静电计算，也都用于评估候选复合物。我们将专注于CAPRI第9-11轮（目标24-27）的结果。在这些回合中，Bii小组已成功为CAPRI目标25和26中的每一个提交了中等质量模型，为目标27中了可接受的质量模型。

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