Barozet Amélie, Chacón Pablo, Cortés Juan
LAAS-CNRS, Université de Toulouse, CNRS, Toulouse, France.
Department of Biological Physical Chemistry, Rocasolano Physical Chemistry Institute C.S.I.C., Madrid, Spain.
Curr Res Struct Biol. 2021 Aug 5;3:187-191. doi: 10.1016/j.crstbi.2021.07.002. eCollection 2021.
Loops are key components of protein structures, involved in many biological functions. Due to their conformational variability, the structural investigation of loops is a difficult topic, requiring a combination of experimental and computational methods. This paper provides a brief overview of current computational approaches to flexible loop modeling, and presents the main ingredients of the most standard protocols. Despite great progress in recent years, accurately modeling the conformational variability of long flexible loops remains a challenging problem. Future advances in this field will likely come from a tight coupling of experimental and computational techniques, which would enable a better understanding of the relationships between loop sequence, structural flexibility, and functional roles. , accurate loop modeling will open the road to loop design problems of interest for applications in biomedicine and biotechnology.
环是蛋白质结构的关键组成部分，参与许多生物学功能。由于其构象的多变性，环的结构研究是一个难题，需要结合实验和计算方法。本文简要概述了当前用于柔性环建模的计算方法，并介绍了最标准协议的主要要素。尽管近年来取得了很大进展，但准确模拟长柔性环的构象多变性仍然是一个具有挑战性的问题。该领域未来的进展可能来自实验和计算技术的紧密结合，这将有助于更好地理解环序列、结构柔性和功能作用之间的关系。准确的环建模将为生物医学和生物技术应用中感兴趣的环设计问题开辟道路。
