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首页> 外文期刊>RSC Advances >Interaction of glycine, lysine, proline and histidine with dipalmitoylphosphatidylcholine lipid bilayers: a theoretical and experimental study
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Interaction of glycine, lysine, proline and histidine with dipalmitoylphosphatidylcholine lipid bilayers: a theoretical and experimental study

机译：甘氨酸，赖氨酸，脯氨酸和组氨酸与二棕榈酰磷脂酰胆碱脂双层的相互作用：理论和实验研究

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摘要

The interaction of unblocked glycine, lysine, proline, and histidine (in their three forms, namely two tautomers and the protonated form) with a dipalmitoylphosphatidylcholine (DPPC) bilayer was assessed using extensive atomistic molecular dynamics simulations. Free energy profiles for the insertion of each amino acid into the lipid bilayer were computed along an appropriated reaction coordinate. The simulation results for glycine in the presence of DPPC were compared with experimental data obtained by Fourier transform infrared spectroscopy. Experimental results predict, in good agreement with simulations, the existence of intermolecular interactions between the DPPC head groups and glycine. Atomistic simulations were further extended to investigate the free energy profiles for lysine, proline and histidine, leading to the following conclusions: (i) lysine free energy profiles computed using a united atom force-field and an analog molecule, where the side-chain is truncated at the beta-carbon atom, differ significantly from each other; (ii) the free energy profiles for the three forms of histidine are all very similar, although the charged form interacts mostly with the carbonyl groups of DPPC, while the tautomers interact with the phosphate groups; and (iii) proline does not show a minimum in the free energy profile, pointing to the absence of binding to the membrane lipids. Overall, this work contributes to our general understanding of the various factors affecting the interactions between amino acids and a model cell membrane, and may spur progress in the effort to develop new molecular models to study larger biological systems.
机译：使用广泛的原子分子动力学模拟评估了未封闭的甘氨酸，赖氨酸，脯氨酸和组氨酸（以三种形式，即两个互变异构体和质子化形式）与二棕榈酰磷脂酰胆碱（DPPC）双层的相互作用。沿着适当的反应坐标计算每个氨基酸插入脂质双层的自由能分布。将DPPC存在下甘氨酸的模拟结果与通过傅立叶变换红外光谱法获得的实验数据进行了比较。实验结果与模拟结果很好地预测了DPPC头基与甘氨酸之间存在分子间相互作用。原子模拟进一步扩展以研究赖氨酸，脯氨酸和组氨酸的自由能谱，得出以下结论：（i）使用联合原子力场和类似分子计算的赖氨酸自由能谱，其中侧链为在β-碳原子处截短，彼此显着不同; （ii）三种组氨酸形式的自由能谱都非常相似，尽管带电形式主要与DPPC的羰基相互作用，而互变异构体与磷酸基相互作用; （iii）脯氨酸的自由能分布没有显示出最小值，表明不与膜脂结合。总的来说，这项工作有助于我们对影响氨基酸与模型细胞膜之间相互作用的各种因素的一般理解，并可能推动开发新的分子模型以研究更大的生物系统的努力取得进展。

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