【24h】

Efficient Algorithms for Protein Solvent Accessible Surface Area

机译:蛋白质溶剂可及表面积的高效算法

获取原文
获取外文期刊封面目录资料

摘要

We present faster sequential and parallel algorithms for computing the solvent accessible surface area (ASA) of pro-tein molecules. The ASA can be obtained by calculating the exposed surface area of the spheres obtained by in-creasing the van der Waals' radii of the atoms with the van der Waals' radius of the solvent. Using domain spe-cific knowledge, we show that the number of sphere inter-sections is O(n) and present algorithms to compute the same in O(n log n) sequential time and O() par-allel time, where n is the number of atoms and p is the number of processors. We also present a geuristic based on space-filling curves to improve performance in practice. These are significant improvemtnts over previously known algorithms which take time sequentially and time in parallel. While existing parallel algorithms achieve their run-time by dynamic load balancing, our algorithms are faster and do not need load balancing.
机译:我们提出了更快的顺序和并行算法来计算蛋白质分子的溶剂可及表面积(ASA)。 ASA可以通过计算通过将溶剂的范德华半径增加来增加原子的范德华半径而获得的球体的暴露表面积而获得。使用领域特有的知识,我们证明球面相交的数量为O(n),并提出了在O(n log n)顺序时间和O()平行时间中计算相同的算法,其中n为原子数,p是处理器数。我们还提出了一种基于空间填充曲线的geuristic方法,以提高实践中的性能。这些是相对于先前已知算法的显着改进,先前已知算法需要顺序地执行时间和并行执行时间。现有的并行算法通过动态负载平衡实现其运行时,但我们的算法速度更快,不需要负载平衡。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱:kefu@zhangqiaokeyan.com

京公网安备:11010802029741号 ICP备案号:京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有
  • 客服微信

  • 服务号