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首页> 美国卫生研究院文献>Scientific Reports >Multi-level Quantum Mechanics and Molecular Mechanics Study of Ring Opening Process of Guanine Damage by Hydroxyl Radical in Aqueous Solution
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Multi-level Quantum Mechanics and Molecular Mechanics Study of Ring Opening Process of Guanine Damage by Hydroxyl Radical in Aqueous Solution

机译：水溶液中羟自由基对鸟嘌呤破坏开环过程的多级量子力学和分子力学研究

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Combining multi-level quantum mechanics theories and molecular mechanics with an explicit water model, we investigated the ring opening process of guanine damage by hydroxyl radical in aqueous solution. The detailed, atomic-level ring-opening mechanism along the reaction pathway was revealed in aqueous solution at the CCSD(T)/MM levels of theory. The potentials of mean force in aqueous solution were calculated at both the DFT/MM and CCSD(T)/MM levels of the theory. Our study found that the aqueous solution has a significant effect on this reaction in solution. In particular, by comparing the geometries of the stationary points between in gas phase and in aqueous solution, we found that the aqueous solution has a tremendous impact on the torsion angles much more than on the bond lengths and bending angles. Our calculated free-energy barrier height 31.6 kcal/mol at the CCSD(T)/MM level of theory agrees well with the one obtained based on gas-phase reaction profile and free energies of solvation. In addition, the reaction path in gas phase was also mapped using multi-level quantum mechanics theories, which shows a reaction barrier at 19.2 kcal/mol at the CCSD(T) level of theory, agreeing very well with a recent ab initio calculation result at 20.8 kcal/mol.
机译：结合多级量子力学理论和分子力学与一个明确的水模型，我们研究了鸟嘌呤在水溶液中被羟基自由基破坏的开环过程。在水溶液中以CCSD（T）/ MM的理论水平揭示了沿着反应路径的详细的原子级开环机理。在理论的DFT / MM和CCSD（T）/ MM水平上都计算了水溶液中的平均力。我们的研究发现，水溶液对溶液中的该反应具有显着影响。特别地，通过比较气相和水溶液之间的固定点的几何形状，我们发现水溶液对扭转角的影响远大于对粘结长度和弯曲角度的影响。我们在CCSD（T）/ MM的理论水平上计算出的自由能势垒高度31.6 kcal / mol与基于气相反应曲线和溶剂化自由能获得的自由能势垒高度吻合。此外，还使用多级量子力学理论绘制了气相中的反应路径，该理论在CCSD（T）的水平上显示了在19.2 kcal / mol的反应势垒，与最近的从头算结果非常吻合在20.8 kcal / mol。

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