短杆菌肽阳离子通道的分子动力学计算与固态核磁共振
Molecular dynamics computations and solid state nuclear magnetic resonance of the gramicidin cation channel.
作者信息
Chiu S W, Nicholson L K, Brenneman M T, Subramaniam S, Teng Q, McCammon J A, Cross T A, Jakobsson E
机构信息
Department of Physiology and Biophysics, University of Illinois, Urbana 61801.
出版信息
Biophys J. 1991 Oct;60(4):974-8. doi: 10.1016/S0006-3495(91)82131-2.
Abstract
This paper reports on a coupled approach to determining the structure of the gramicidin A ion channel, utilizing solid state nuclear magnetic resonance (NMR) of isotopically labeled gramicidin channels aligned parallel to the magnetic field direction, and molecular dynamics (MD). MD computations using an idealized right-handed beta-helix as a starting point produce a refined molecular structure that is in excellent agreement with atomic resolution solid state NMR data. The data provided by NMR and MD are complementary to each other. When applied in a coordinated manner they provide a powerful approach to structure determination in molecular systems not readily amenable to x-ray diffraction.
摘要
本文报道了一种用于确定短杆菌肽A离子通道结构的耦合方法，该方法利用与磁场方向平行排列的同位素标记短杆菌肽通道的固态核磁共振（NMR）以及分子动力学（MD）。以理想化的右手β-螺旋为起点进行的MD计算产生了一种精细的分子结构，该结构与原子分辨率的固态NMR数据高度吻合。NMR和MD提供的数据相互补充。当以协同方式应用时，它们为不易用X射线衍射分析的分子系统的结构确定提供了一种强大的方法。
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