第一原则研究分子与Heme结合,与O,NO和CO竞争
Yun-Kyong Ri1, Song-Ae Kim2, Yun-Hyok Kye1
1Chair of Computational Materials Design, Faculty of Materials Science, Kim Il Sung University PO Box 76 Pyongyang Democratic People's Republic of Korea cj.yu@ryongnamsan.edu.kp.
分子 (H2) 具有抗氧化特性,但其与的原子级相互作用尚不清楚. 这项研究揭示了H2
科学领域:
- 生物化学 生物化学
- 计算化学计算化学
- 材料科学 材料科学 材料科学
背景情况:
- 分子 (H2) 具有抗氧化特性,对血管疾病具有治疗潜力.
- 了解H2与生物系统,特别是的原子级相互作用,对于阐明其作用机制至关重要.
- 目前对H2与血红素结合及其位移反应的知识仍然不完整.
研究的目的:
- 为了研究分子 (H2) 与血红素组的结合特性.
- 为了比较H2与O2,NO和CO等其他二原子分子 (DMs) 的结合亲和力.
- 分析涉及H2和其他DMs在血红素活性部位的排位反应.
主要方法:
- 运用第一原则计算用于分子模拟血红蛋白复合体.
- 使用铁氨酸与意达联体 (FePIm) 和较小的模型系统进行模拟.
- 分析了结合和位移反应的优化几何,能量和激活能量.
主要成果:
- 确定了DMs和H与海姆的结合强度顺序:FePIm系统的NO > O2 > CO > H > H2,模型系统的H > O2 > NO > CO > H2.
- 计算的激活能量,表明H2被其他DMs自发地移动.
- 观察到DMs对H的取代需要大量的能量投入.
- 证实了反应速率常数的温度依赖性,遵循阿雷尼乌斯关系.
结论:
- H2与血红素的结合比O2,NO和CO的结合要弱.
- 其他二元原子分子可以很容易地将H2从heme位点移除.
- 这些发现提供了对H2与血红素相互作用的原子层次见解,这与理解其生物作用和治疗应用有关.
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