Optimizing Shape Complementarity Scoring Parameters for Recognition of Authentic Protein Crystal Packing Arrangements
Optimizing Shape Complementarity Scoring Parameters for Recognition of Authentic Protein Crystal Packing Arrangements
复制标题
优化形状互补性评分参数以识别真实的蛋白质晶体堆积排列
DOI：
10.1021/acs.cgd.6b00769
复制
发表时间：
2016
影响因子：
3.8
通讯作者：
Snow, Christopher D.
中科院分区：
文献类型：
--
作者：
Bennett, Jeffrey A.;Snow, Christopher D.
蛋白质晶体堆积排列的预测和新晶型的设计是众所周知的挑战性问题。对于这两个问题，列举高质量的包装安排是有用的。为了有效地枚举候选晶体形式，我们已经适应了基于网格的快速傅立叶变换策略，首先在蛋白质对接算法的背景下开发。为了最大限度地提高性能的网格为基础的，形状互补性评分计划，我们优化了参数的识别真实的蛋白质晶体包装安排。为此，进行了广泛的计算，以评估一组低溶剂蛋白质晶体的广泛的网格表示参数空间。从计算中获得的最佳参数成功地识别出真正的蛋白质晶体包装安排类似的诱饵包装安排的大池。
The prediction of protein crystal packing arrangements and thede novodesign of new crystal forms are notoriously challenging problems. For both problems, it is useful to enumerate high quality packing arrangements. To efficiently enumerate candidate crystal forms, we have adapted grid-based fast Fourier transform strategies first developed in the context of protein docking algorithms. To maximize performance of the grid-based, shape-complementarity scoring scheme, we have optimized parameters for the recognition of authentic protein crystal packing arrangements. To this end, extensive calculations were performed to assess a wide range of grid-representation parameter spaces for a panel of low-solvent protein crystals. The optimum parameters obtained from the computations successfully identify authentic protein crystal packing arrangements out of large pools of similar decoy packing arrangements.
通过脱水提高膜蛋白晶体的衍射极限和内部有序度。
影响因子：
3
作者：
Anling Kuo;M. Bowler;J. Zimmer;Jennifer F. Antcliff;D. Doyle
通讯作者：
D. Doyle
DOI：
10.1177/0278364909352700
发表时间：
2010-06-01
期刊：
The International journal of robotics research
影响因子：
--
作者：
Yershova A;Jain S;Lavalle SM;Mitchell JC
通讯作者：
Mitchell JC
影响因子：
5.7
作者：
Heras, B;Edeling, MA;Martin, JL
通讯作者：
Martin, JL