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首页> 外文期刊>Chemistry: A European journal >Potential-Energy and Free-Energy Surfaces of Glycyl-Phenylalanyl-Alanine (GFA) Tripeptide: Experiment and Theory
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Potential-Energy and Free-Energy Surfaces of Glycyl-Phenylalanyl-Alanine (GFA) Tripeptide: Experiment and Theory

机译：糖基-苯丙氨酰基-丙氨酸（GFA）三肽的势能和自由能表面：实验和理论

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摘要

The free-energy surface (FES) of glycyl-phenylalanyl-alanine (GFA) tripeptide was explored by molecular dynamics (MD) simulations in combination with high-level correlated ab initio quantum chemical calculations and metadynamics. Both the MD and metadynamics employed the tightbinding DFT-D method instead of the AMBER force field,which yielded inaccurate results. We classified the minima localised in the FESs as follows:a) the backbone-conformational arrangement; and b) the existence of a COOHOC intramolecular H-bond (families CO2Hfree and CO2Hbonded). Comparison with experimental results showed that the most stable minima in the FES correspond to the experimentally observed structures. Remarkably, however,we did not observe experimentally the CO2Hbonded family (also predicted by metadynamics),altho ugh its stability is comparable to that of the CO2Hfree structures. This fact was explained by the formerBs short excitedstate lifetime. We also carried out ab initio calculations using DFT-D and the M06-2X functional. The importance of the dispersion energy in stabilising peptide conformers is well reflected by our pioneer analysis using the DFT-SAPT method to explore the nature of the backbone/side-chain interactions.
机译：通过分子动力学（MD）模拟与高级相关的从头算起的量子化学计算和元动力学相结合，探索了甘氨酰-苯丙氨酰-丙氨酸（GFA）三肽的自由能表面（FES）。 MD和元动力学均采用紧束缚DFT-D方法代替AMBER力场，从而产生不准确的结果。我们将FES中的最小值分类为：a）骨干构象排列; b）存在COOHOC分子内氢键（无CO2H键和CO2H键键的家族）。与实验结果的比较表明，FES中最稳定的最小值对应于实验观察到的结构。然而，值得注意的是，我们没有在实验上观察到CO2H键合家族（也由动力学动力学预测），尽管其稳定性可与无CO2H的结构媲美。前Bs的激发态寿命短解释了这一事实。我们还使用DFT-D和M06-2X功能进行了从头算。我们通过使用DFT-SAPT方法探索主链/侧链相互作用的性质的先驱分析很好地反映了分散能在稳定肽构象异构体中的重要性。

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