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首页> 外文期刊>Proceedings of the National Academy of Sciences of the United States of America >Close agreement between the orientation dependence of hydrogen bonds observed in protein structures and quantum mechanical calculations.
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Close agreement between the orientation dependence of hydrogen bonds observed in protein structures and quantum mechanical calculations.

机译：在蛋白质结构中观察到的氢键的方向依赖性与量子力学计算之间有着密切的一致性。

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摘要

Hydrogen bonding is a key contributor to the exquisite specificity of the interactions within and between biological macromolecules, and hence accurate modeling of such interactions requires an accurate description of hydrogen bonding energetics. Here we investigate the orientation and distance dependence of hydrogen bonding energetics by combining two quite disparate but complementary approaches: quantum mechanical electronic structure calculations and protein structural analysis. We find a remarkable agreement between the energy landscapes obtained from the electronic structure calculations and the distributions of hydrogen bond geometries observed in protein structures. In contrast, molecular mechanics force fields commonly used for biomolecular simulations do not consistently exhibit close correspondence to either quantum mechanical calculations or experimentally observed hydrogen bonding geometries. These results suggest a route to improved energy functions for biological macromolecules that combines the generality of quantum mechanical electronic structure calculations with the accurate context dependence implicit in protein structural analysis.
机译：氢键是生物大分子内部及其之间相互作用的特殊特异性的关键因素，因此，此类相互作用的精确建模需要氢键能的精确描述。在这里，我们通过结合两种截然不同但互补的方法来研究氢键能学的取向和距离依赖性：量子力学电子结构计算和蛋白质结构分析。我们发现，通过电子结构计算获得的能量分布与在蛋白质结构中观察到的氢键几何分布之间存在着显着的一致性。相反，通常用于生物分子模拟的分子力学力场并不能始终与量子力学计算或实验观察到的氢键几何形状密切相关。这些结果提出了一种改善生物大分子能量功能的途径，该途径将量子力学电子结构计算的一般性与蛋白质结构分析中隐含的精确上下文相关性相结合。

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