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A Molecular Model for Representing Protein Structures and Its Application to Protein Folding

机译:代表蛋白质结构的分子模型及其在蛋白质折叠中的应用

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摘要

The protein folding problem is a central issue in Bioinformatics. It still represents a challenge for both Biology and Computer Science. Proteins are composed by up to hundreds of amino acids, each one with tenths of atoms. In general, a full representation of such structure and its interacting elements precludes computational simulations. This work proposes a molecular model for representing protein structures. This new model preserves some physico-chemical properties of the original protein and is aimed at allowing efficient computational simulations. A simulation of the model using a multiagents system is reported. Results so far suggest the adequacy of the proposed model for representing protein structures and their folding process with a reasonable complexity and suitable expressiveness.
机译:蛋白质折叠问题是生物信息学中的核心问题。对于生物学和计算机科学而言,它仍然是一个挑战。蛋白质由多达数百个氨基酸组成,每个氨基酸都有十分之一的原子。通常,此类结构及其相互作用元素的完整表示无法进行计算模拟。这项工作提出了一种代表蛋白质结构的分子模型。这种新模型保留了原始蛋白质的某些物理化学特性,旨在实现高效的计算模拟。报告了使用多主体系统对该模型的仿真。迄今为止的结果表明,所提出的模型能够以合理的复杂度和适当的表达力来代表蛋白质结构及其折叠过程。

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