Lyubartsev Alexander P, Rabinovich Alexander L
Department of Materials and Environmental Chemistry, Stockholm University, SE 106 91, Stockholm, Sweden.
Institute of Biology, Karelian Research Center, Russian Academy of Sciences, Pushkinskaya 11, Petrozavodsk, 185910, Russian Federation.
Biochim Biophys Acta. 2016 Oct;1858(10):2483-2497. doi: 10.1016/j.bbamem.2015.12.033. Epub 2016 Jan 4.
With the rapid development of computer power and wide availability of modelling software computer simulations of realistic models of lipid membranes, including their interactions with various molecular species, polypeptides and membrane proteins have become feasible for many research groups. The crucial issue of the reliability of such simulations is the quality of the force field, and many efforts, especially in the latest several years, have been devoted to parametrization and optimization of the force fields for biomembrane modelling. In this review, we give account of the recent development in this area, covering different classes of force fields, principles of the force field parametrization, comparison of the force fields, and their experimental validation. This article is part of a Special Issue entitled: Biosimulations edited by Ilpo Vattulainen and Tomasz Róg.
随着计算机性能的迅速发展以及建模软件的广泛应用,许多研究团队都能够对脂质膜的真实模型进行计算机模拟,包括它们与各种分子、多肽和膜蛋白的相互作用。此类模拟可靠性的关键问题在于力场的质量,尤其是在最近几年,人们付出了诸多努力致力于生物膜建模力场的参数化和优化。在这篇综述中,我们阐述了该领域的最新进展,涵盖了不同类型的力场、力场参数化的原理、力场的比较以及它们的实验验证。本文是由伊尔波·瓦图莱宁(Ilpo Vattulainen)和托马什·罗格(Tomasz Róg)编辑的名为《生物模拟》的特刊的一部分。