.png){kind=icon}
返回
The elastic net algorithm and protein structure prediction
.png){kind=icon}
PRE
AI
DOI：10.1002/jcc.1158.png)
.png){kind=icon}
原文求助.png){kind=icon}
分享.png){kind=icon}
收藏
摘要
En 中文
Predicting protein structures from their amino acid sequences is a problem of global optimization. Global optima (native structures) are often sought using stochastic sampling methods such as Monte Carlo or molecular dynamics, but these methods are slow. In contrast, there are fast deterministic methods that find near-optimal solutions of well-known global optimization problems such as the traveling salesman problem (TSP). But fast TSP strategies have yet to be applied to protein folding, because of fundamental differences in the two types of problems. Here, we show how protein folding can be framed in terms of the TSP, to which we apply a variation of the Durbin-Willshaw elastic net optimization strategy.(1) We illustrate using a simple model of proteins with database-derived statistical potentials and predicted secondary structure restraints, This optimization strategy can be applied to many different models and potential functions, and can readily incorporate experimental restraint information. It is also fast; with the simple model used here, the method finds structures that are within 5-6 Angstrom all-C-alpha-atom RMSD of the known native structures for 40-mers in about 8 s on a PC; 100-mers take about 20 s. The computer time tau scales as tau similar to n, where n is the number of amino acids. This method may prove to be useful for structure refinement and prediction. (C) 2002 John Wiley & Sons, Inc.
Keyword:
protein structure prediction
elastic net method
Traveling Salesman Problem
combinatorial optimization
deterministic annealing
AI总结
对已上传原文的论文进行重点信息的提取，主要内容包括：简要概述、研究摘要、背景介绍、关键亮点、图文解析、展望与总结。
期刊
IF:
4.8
论文数:
7.1K
被引数:
6.1W
机构
暂无机构信息
引用论文
Investigation of morphologies and characterization of rare earth metal samarium hexacyanoferrate and its composite with surfactant intercalated graphene oxide for sensor applications.png)
RSC Adv.
RSC Adv.IF0
PREAI
分享收藏
Wireless charging structure and efficiency analysis based on wind–solar hybrid power supply system
OAAI
OAAI分享收藏
查看更多内容