Molecular dynamics simulation and EPR spectroscopy of nitroxide side chains in bacteriorhodopsin

被引：52

作者：

Steinhoff, HJ ^{[1
]}

Müller, M

Beier, C

Pfeiffer, M

机构：

[1] Ruhr Univ Bochum, Lehrstuhl Biophys, D-44780 Bochum, Germany

[2] Max Planck Inst Biochem, D-82152 Martinsried, Germany

来源：

JOURNAL OF MOLECULAR LIQUIDS | 2000年 / 84卷 / 01期

关键词：

D O I：

10.1016/S0167-7322(99)00107-5

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A novel approach for the simulation of electron paramagnetic resonance (EPR) spectra was used to combine molecular dynamics (MD) simulations with experimental data. Reorientational dynamics trajectories of a sequence of nitroxide side chains attached to cysteine substitution mutants of bacteriorhodopsin (BR) were calculated by means of MD simulations. EPR spectra calculated from these data were found to be in excellent agreement with the experimental spectra. Simulation of EPR difference spectra for two BR conformations reveal that experimentally detected changes of the nitroxide dynamics during the catalytic cycle of BR are consistent with a transient conformational change of helix F. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：17 / 27

页数：11

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