A hybrid genetic algorithm for finding stable conformations of small molecules

被引：4

作者：

Barbosa, HJC ^{[1
]}

Raupp, FMP ^{[1
]}

Lavor, C ^{[1
]}

Lima, H ^{[1
]}

Maculan, N ^{[1
]}

机构：

[1] Lab Nacl Computacao Cient, BR-25651070 Petropolis, RJ, Brazil

来源：

SIXTH BRAZILIAN SYMPOSIUM ON NEURAL NETWORKS, VOL 1, PROCEEDINGS | 2000年

关键词：

D O I：

10.1109/SBRN.2000.889719

中图分类号：

TP18 [人工智能理论];

学科分类号：

081104 ; 0812 ; 0835 ; 1405 ;

摘要：

In this work we use a hybrid genetic algorithm for finding the global minimum energy conformation of small molecules based on the Lennard-Jones potential function. Finding the global minimum of this function is very difficult because it has a large number of local minima, which may grow exponentially with molecule size. Experimental evidences show that the global minimum potential energy of a given molecule usually corresponds to ifs most stable conformation, which dictates the majority of ifs properties.

引用

页码：90 / 94

页数：5

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