On the definition and the construction of pockets in macromolecules

被引：132
|
作者：
Edelsbrunner, H [1 ]
Facello, M
Liang, J
机构：
[1] Univ Illinois, Dept Comp Sci, Urbana, IL 61801 USA
[2] Univ Illinois, Natl Ctr Supercomp Applicat, Sch Life Sci, Div Biophys, Urbana, IL 61801 USA
来源：
DISCRETE APPLIED MATHEMATICS | 1998年 / 88卷 / 1-3期
基金：
美国国家科学基金会;
关键词：
combinatorial geometry and topology; algorithms; molecular biology; molecular modeling; docking; space filling and solvent accessible models; voronoi cells; Delaunay simplices; alpha complexes;
D O I：
10.1016/S0166-218X(98)00067-5
中图分类号：
O29 [应用数学];
学科分类号：
070104 ;
摘要：
The shape of a protein is important for its functions, This includes the location and size of identifiable regions in its complement space. We formally define pockets as regions in the complement with limited accessibility from the outside. Pockets can be efficiently constructed by an algorithm based on alpha complexes. The algorithm is implemented and applied to proteins with known three-dimensional conformations. 1998 Published by Elsevier Science B.V. All rights reserved.
引用
收藏
页码：83 / 102
页数：20
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