کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
440195 | 690980 | 2011 | 8 صفحه PDF | دانلود رایگان |
The interaction interface between two molecules can be represented as a bisector surface equidistant from the two sets of spheres of varying radii representing atoms. We recursively divide a box containing both sphere-sets into uniform pairs of sub-boxes. The distance from each new box to each sphere-set is conservatively approximated by an interval, and the number of sphere-box computations is greatly reduced by pre-partitioning each sphere-set using a kkd-tree. The subdivision terminates at a specified resolution, creating a box partition (BP) tree. A piecewise linear approximation of the bisector surface is then obtained by traversing the leaves of the BP tree and connecting points equidistant from the sphere-sets. In 124 experiments with up to 16,728 spheres, a bisector surface with a resolution of 1/24 of the original bounding box was obtained in 28.8 ms on average.
► Computing bisector surfaces corresponding to molecular interaction interfaces.
► Real-time computing based on hierarchical space-partitioning tree structures.
► Intuitive control of the resolution of the bisector surface.
Journal: Computer-Aided Design - Volume 43, Issue 12, December 2011, Pages 1598–1605