Nutt David R, Meuwly Markus
Department of Chemistry, University of Basel, Klingelbergstrasse 80, 4056 Basel, Switzerland.
Proc Natl Acad Sci U S A. 2004 Apr 20;101(16):5998-6002. doi: 10.1073/pnas.0306712101. Epub 2004 Apr 5.
Molecular dynamics simulations of the events after the photodissociation of CO in the myoglobin mutant L29F in which leucine is replaced by phenylalanine are reported. Using both classical and mixed quantum-classical molecular dynamics calculations, we observed the rapid motion of CO away from the distal heme pocket to other regions of the protein, in agreement with recent experimental results. The experimentally observed and calculated infrared spectra of CO after dissociation are also in good agreement. We compared the results with data from simulations of WT myoglobin. As the time resolution of experimental techniques is increased, theoretical methods and models can be validated at the atomic scale by direct comparison with experiment.
报道了对肌红蛋白突变体L29F（其中亮氨酸被苯丙氨酸取代）中CO光解离后事件的分子动力学模拟。使用经典和混合量子-经典分子动力学计算，我们观察到CO从远侧血红素口袋快速移动到蛋白质的其他区域，这与最近的实验结果一致。解离后CO的实验观测红外光谱和计算红外光谱也吻合良好。我们将结果与野生型肌红蛋白模拟数据进行了比较。随着实验技术时间分辨率的提高，理论方法和模型可以通过与实验直接比较在原子尺度上得到验证。
