Department of Structural and Chemical Biology, Mount Sinai School of Medicine, 1425 Madison Avenue, Box 1677, New York, NY 10029, USA.
Curr Opin Struct Biol. 2011 Aug;21(4):552-8. doi: 10.1016/j.sbi.2011.06.008. Epub 2011 Jul 19.
Despite many years of dedicated efforts, high-resolution structural determination of membrane proteins lags far behind that of soluble proteins. Computational methods in general, and molecular dynamics (MD) simulations in particular, have represented important alternative resources over the years to advance understanding of membrane protein structure and function. However, it is only recently that much progress has been achieved owing to new high-resolution membrane protein structures, specialized parallel computer architectures, and efficient simulation algorithms. This has definitely been the case for G protein-coupled receptors (GPCRs), which have assumed a leading role in the area of structural biology with several new structures appearing in the literature during the past five years. We provide here a concise overview of recent developments in computational biophysics of membrane proteins, using GPCRs as an example to showcase important information that can be derived from modern MD simulations.
尽管经过多年的努力，膜蛋白的高分辨率结构测定仍远远落后于可溶性蛋白。多年来，计算方法，特别是分子动力学（MD）模拟，已经成为深入了解膜蛋白结构和功能的重要替代资源。然而，由于新的高分辨率膜蛋白结构、专门的并行计算机架构和高效的模拟算法，最近才取得了很大的进展。G 蛋白偶联受体（GPCR）就是一个很好的例子，在过去五年中，该领域的文献中出现了几个新的结构，这使得 GPCR 在结构生物学领域中占据了主导地位。我们在这里提供了一个关于膜蛋白计算生物物理学的简要概述，以 GPCR 为例，展示了可以从现代 MD 模拟中得出的重要信息。
