一种基于扩散的血红素蛋白与小配体的双生异构化方法
A Diffusion-Based Approach to Geminate Recombination of Heme Proteins with Small Ligands
摘要：
血红素蛋白与小配体（NO，O2或CO）的postphotodesisative单分子（双生）重组的模型表示。在未结合状态下发现血红素的概率随时间的非指数衰减被解释为ligabs物理学/0212040和蛋白质腔之间的扩散样迁移。通过数值模拟得到了该概率的时间行为，并由两个参数来表征：血红素口袋内配体的血红素-配体再结合时间τ reb和配体从口袋中逃逸的时间τ esc。将该模型应用于对人血红蛋白HbA进行双生子复氧的实验数据分析。我们的模拟与测量结果吻合得很好。分析表明，溶液pH值的变化（6.0<pH<9.4）使τ reb从0.36 ns（pH=8.5）变化到0.5 ns（pH=6.0），但对时间τ esc影响不大（τ esc ~ 0.88 ns）。
英文摘要：
A model of postphotodissociative monomolecular (geminate) recombination of heme proteins with small ligands (NO, O2 or CO) is represented. The non-exponential decay with time for the probability to find a heme in unbound state is interpreted in terms of diffusion-like migration of ligabs physics/0212040 and between protein cavities. The temporal behavior for the probability is obtained from numerical simulation and specified by two parameters: the time τ_{reb} of heme-ligand rebinding for the ligand localized inside the heme pocket and the time τ_{esc} of ligand escape from the pocket. The model is applied in the analysis of available experimental data for geminate reoxygenation of human hemoglobin HbA. Our simulation is in good agreement with the measurements. The analysis shows that the variation in pH of the solution (6.0<pH<9.4) results in considerable changes for τ_{reb} from 0.36 ns (at pH=8.5) up to 0.5 ns (pH=6.0) but effects slightly on the time τ_{esc} (τ_{esc} ~ 0.88 ns).
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