论文标题

MAS2HP:一个多代理系统,可预测2D HP模型中的蛋白质结构

MAS2HP: A Multi Agent System to Predict Protein Structure in 2D HP model

论文作者

Parineh, Hossein, Mozayani, Nasser

论文摘要

蛋白质结构预测(PSP)是计算生物学领域中未解决的问题。蛋白质结构预测的问题是预测蛋白质的天然构象,而其氨基酸序列是已知的。关于当前计算机系统的处理局限性,蛋白质的全原子模拟通常是不切实际的。已经提出了几种减少的蛋白质模型。此外,由于计算的固有硬度,即使在简化的模型中,许多计算方法主要基于人工智能来解决该问题。基于代理的建模是一种相对较新的方法,用于建模由交互项目组成。在本文中,我们通过在二维疏水 - 养生模型中使用基于代理的建模(ABM)提出了一种新的蛋白质结构预测方法。我们将整个蛋白质结构预测的整个过程分为两个步骤:第一步是在我们上一篇论文中引入的,是关于偏向线性序列以获得原始能量的偏向,下一步将在本文中解释,即在本文中使用具有预定的规则的ABM,以在最小的时间和步骤中找到最佳的构象。此方法是在Netlogo中实现的。我们已经在二维疏水 - 热晶格模型的几个基准测试序列上测试了该算法。与其他算法的结果相比,我们的方法能够在更短的时间内找到最著名的构象。 PSP模拟中的一个主要问题是,随着序列长度的增加,预测有效结构的时间将成倍增加。相反,通过使用MAS2HP,序列长度增加对花费时间的影响已经从指数变为线性变化。

Protein Structure Prediction (PSP) is an unsolved problem in the field of computational biology. The problem of protein structure prediction is about predicting the native conformation of a protein, while its sequence of amino acids is known. Regarding processing limitations of current computer systems, all-atom simulations for proteins are typically unpractical; several reduced models of proteins have been proposed. Additionally, due to intrinsic hardness of calculations even in reduced models, many computational methods mainly based on artificial intelligence have been proposed to solve the problem. Agent-based modeling is a relatively new method for modeling systems composed of interacting items. In this paper we proposed a new approach for protein structure prediction by using agent-based modeling (ABM) in two dimensional hydrophobic-hydrophilic model. We broke the whole process of protein structure prediction into two steps: the first step, which was introduced in our previous paper, is about biasing the linear sequence to gain a primary energy, and the next step, which will be explained in this paper, is about using ABM with a predefined set of rules, to find the best conformation in the least possible amount of time and steps. This method was implemented in NETLOGO. We have tested this algorithm on several benchmark sequences ranging from 20 to 50-mers in two dimensional Hydrophobic-Hydrophilic lattice models. Comparing to the result of the other algorithms, our method is capable of finding the best known conformations in a significantly shorter time. A major problem in PSP simulation is that as the sequence length increases the time consumed to predict a valid structure will exponentially increase. In contrast, by using MAS2HP the effect of increase in sequence length on spent time has changed from exponentially to linear.

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