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计算机辅助蛋白质建模与设计的最新进展。

Current updates on computer aided protein modeling and designing.

作者信息

Khan Faez Iqbal, Wei Dong-Qing, Gu Ke-Ren, Hassan Md Imtaiyaz, Tabrez Shams

机构信息

School of Chemistry and Chemical Engineering, Henan University of Technology, Zhengzhou 450001, China.

Centre for Interdisciplinary Research In Basic Sciences, Jamia Millia Islamia, Jamia Nagar, New Delhi 10025, India.

出版信息

Int J Biol Macromol. 2016 Apr;85:48-62. doi: 10.1016/j.ijbiomac.2015.12.072. Epub 2015 Dec 28.

Abstract

Determination of the three dimensional (3D) structure of a protein can provide important details about its biological functions and mechanism of action. However, despite their significance, the precise three-dimensional structures of most of the proteins are not fully determined till date. The main focus of the current review article is to gain a better understanding of the structural features of the proteins using computational techniques, and their relationship with function. Protein modeling and design is the method aimed to fold a primary amino acids sequence into protein structure with the ultimate goal of designing novel function and behavior. Moreover, proteins can also be designed from scratch or by similarity with the known protein structure. In the current article we have tried to cover various computer aided protein modeling and designing via homology and ab initio modeling, folding study using Molecular Dynamics (MD) methods and in silico mutation analysis.

摘要

确定蛋白质的三维(3D)结构可以提供有关其生物学功能和作用机制的重要细节。然而,尽管它们很重要,但迄今为止,大多数蛋白质的精确三维结构尚未完全确定。当前这篇综述文章的主要重点是利用计算技术更好地理解蛋白质的结构特征及其与功能的关系。蛋白质建模与设计是一种旨在将氨基酸一级序列折叠成蛋白质结构的方法,其最终目标是设计新的功能和行为。此外,蛋白质也可以从头设计或通过与已知蛋白质结构的相似性来设计。在本文中,我们试图涵盖通过同源建模和从头建模进行的各种计算机辅助蛋白质建模与设计、使用分子动力学(MD)方法的折叠研究以及计算机模拟突变分析。

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