期刊
JOURNAL OF PHYSICAL CHEMISTRY B
卷 113, 期 51, 页码 16346-16353出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp903165p
关键词
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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 oil 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.
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