A grid-enabled algorithm yields figure-eight molecular knot

被引：0
|
作者：
Psomopoulos, Fotis E. [3 ]
Mitkas, Pericles A. [3 ]
Krinas, Christos S. [2 ]
Demetropoulos, Ioannis N. [1 ]
机构：
[1] Univ Western Macedonia, Dept Engn Informat & Telecommun, Kozani 50100, Greece
[2] Democritus Univ Thrace, Dept Mol Biol & Genet, Alexandroupolis 68100, Greece
[3] Aristotle Univ Thessaloniki, Dept Elect & Comp Engn, Thessaloniki 54124, Greece
来源：
MOLECULAR SIMULATION | 2009年 / 35卷 / 09期
关键词：
knot theory; stereochemistry; grid computing; data decomposition; figure-eight molecular knot; PEPTIDES; POLYETHYLENE; PROTEIN; DESIGN;
D O I：
10.1080/08927020902833103
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The recently proposed general molecular knotting algorithm and its associated package, MolKnot, introduce programming into certain sections of stereochemistry. This work reports the G-MolKnot procedure that was deployed over the grid infrastructure; it applies a divide-and-conquer approach to the problem by splitting the initial search space into multiple independent processes and, combining the results at the end, yields significant improvements with regards to the overall efficiency. The algorithm successfully detected the smallest ever reported alkane configured to an open-knotted shape with four crossings.
引用
收藏
页码：725 / 736
页数：12
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