The kinetics of ligand migration in crystallized myoglobin as revealed by molecular dynamics simulations
The kinetics of ligand migration in crystallized myoglobin as revealed by molecular dynamics simulations
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DOI：
10.1529/biophysj.107.124529
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发表时间：
2008-06-01
影响因子：
3.4
通讯作者：
Amadei, Andrea
中科院分区：
文献类型：
--
作者：
Anselmi, Massimiliano;Di Nola, Alfredo;Amadei, Andrea
利用光解一氧化碳(CO)在结晶肌红蛋白中的多分子动力学轨迹，定量描述了CO在结晶肌红蛋白中的扩散过程和动力学过程。分子动力学结果使我们能够建立一个详细的迁移过程的动力学模型，揭示了CO迁移的动力学机制和相关步骤，并很好地再现了时间分辨劳厄X射线衍射提供的现有实验数据。
By using multiple molecular dynamics trajectories of photolyzed carbon monoxide (CO) within crystallized myoglobin, a quantitative description of CO diffusion and corresponding kinetics was obtained. Molecular dynamics results allowed us to construct a detailed kinetic model of the migration process, shedding light on the kinetic mechanism and relevant steps of CO migration and remarkably-well reproducing the available experimental data as provided by time-resolved Laue x-ray diffraction.