Kinetics of Carbon Monoxide Migration and Binding in Solvated Myoglobin as Revealed by Molecular Dynamics Simulations and Quantum Mechanical Calculations

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• 作者：Marco D’ ; Abramo ; Alfredo Di Nola ; Andrea Amadei
• 刊名：Journal of Physical Chemistry B
• 出版年：2009
• 出版时间：December 24, 2009
• 年：2009
• 卷：113
• 期：51
• 页码：16346-16353
• 全文大小：202K
• 年卷期：v.113,no.51(December 24, 2009)
• ISSN：1520-5207

文摘

By using multiple (independent) molecular dynamics (MD) trajectories (about 500 ns in total) of photolized carbon monoxide (CO) within solvated myoglobin, a quantitative description of CO migration and corresponding kinetics is obtained. MD results combined with previously reported quantum mechanical calculations on the CO−heme binding−unbinding reaction step in myoglobin allowed construction of a detailed quantitative model, shedding light on the kinetic mechanism and relevant steps of CO migration and geminate binding. Finally, the obtained (unbiased) theoretical−computational model is critically compared with the available computational and experimental data for myoglobin in solution.