力场开发与无规卷曲蛋白质模拟。
Force field development and simulations of intrinsically disordered proteins.
机构信息
Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, 20 Penn St., Baltimore, MD 21201, USA; Laboratory of Computational Biology, National Heart, Lung and Blood Institute, National Institutes of Health, 5635 Fishers Lane, Rockville, MD 20852, USA.
Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, 20 Penn St., Baltimore, MD 21201, USA.
出版信息
Curr Opin Struct Biol. 2018 Feb;48:40-48. doi: 10.1016/j.sbi.2017.10.008. Epub 2017 Nov 5.
Abstract
Intrinsically disordered proteins (IDPs) play important roles in many physiological processes such as signal transduction and transcriptional regulation. Computer simulations that are based on empirical force fields have been increasingly used to understand the biophysics of disordered proteins. In this review, we focus on recent improvement of protein force fields, including polarizable force fields, concerning their accuracy in modeling intrinsically disordered proteins. Some recent benchmarks and applications of these force fields are also overviewed.
摘要
无规卷曲蛋白质（IDPs）在许多生理过程中发挥着重要作用，如信号转导和转录调控。基于经验力场的计算机模拟已越来越多地被用于理解无序蛋白质的生物物理学。在这篇综述中，我们重点介绍了蛋白质力场的最新改进，包括极化力场，以及它们在无序蛋白质建模方面的准确性。还概述了这些力场的一些最新基准和应用。
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