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Accurate Modelling of Group Electrostatic Potential and Distributed Polarizability in Dipeptides.
ChemPhysChem ( IF 2.3 ) Pub Date : 2020-07-27 , DOI: 10.1002/cphc.202000441 Angelika Jabłuszewska 1 , Anna Krawczuk 1 , Leonardo H R Dos Santos 2 , Piero Macchi 3
ChemPhysChem ( IF 2.3 ) Pub Date : 2020-07-27 , DOI: 10.1002/cphc.202000441 Angelika Jabłuszewska 1 , Anna Krawczuk 1 , Leonardo H R Dos Santos 2 , Piero Macchi 3
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Within the scope of accurate structure‐property correlations in biomolecules, this work investigates how conformations and electronic configurations of biologically relevant macromolecules affect their intermolecular potentials. With the purpose of testing the suitability of a simple and universal model, the dipeptides are made from the assembly of their building blocks, namely the amino acid residuals or, more finely tuned, the individual functional groups. The model makes use of functional‐group electrostatic potentials (GEP) and distributed polarizabilities (GDP), which enable an in depth analysis of the correlation between structural features and property build‐up. GEPs and GDPs are calculated for various conformers and protonation states of L‐alanyl‐L‐alanine, glycyl‐L‐alanine, L‐alanylglycine, and glycylglycine, which are prototypic molecules to model the pertinent functional groups. The model provides GEPs that reproduce the exact potential to an average accuracy of ca. 0.05 au. The good agreement between the properties estimated with the simple model and those calculated with state‐of‐the‐art quantum chemical methods encourages further testing of the predictive power of this model, simulating for example interaction energies and optoelectronic properties.
中文翻译：
二肽中组静电势和分布极化率的精确建模。
在生物分子中精确的结构-性质相关性的范围内，这项工作研究了生物相关大分子的构象和电子构型如何影响其分子间电位。为了测试简单通用模型的适用性，二肽是由其结构单元（即氨基酸残基，或更精确地说是各个官能团）的组装而成。该模型利用官能团静电势（GEP）和分布极化率（GDP），可以对结构特征与特性建立之间的相关性进行深入分析。计算了L-丙氨酰-L-丙氨酸，甘氨酰-L-丙氨酸，L-丙氨酰甘氨酸和甘氨酰甘氨酸的各种构象和质子化状态的GEP和GDP，它们是原型分子，用来模拟相关的官能团。该模型提供的GEP可以重现确切的潜力，平均准确度约为。0.05 au。用简单模型估算的性质与用最新的量子化学方法计算的性质之间的良好一致性，鼓励进一步测试该模型的预测能力，例如模拟相互作用能和光电性质。
更新日期：2020-10-02
中文翻译：
二肽中组静电势和分布极化率的精确建模。
在生物分子中精确的结构-性质相关性的范围内，这项工作研究了生物相关大分子的构象和电子构型如何影响其分子间电位。为了测试简单通用模型的适用性，二肽是由其结构单元（即氨基酸残基，或更精确地说是各个官能团）的组装而成。该模型利用官能团静电势（GEP）和分布极化率（GDP），可以对结构特征与特性建立之间的相关性进行深入分析。计算了L-丙氨酰-L-丙氨酸，甘氨酰-L-丙氨酸，L-丙氨酰甘氨酸和甘氨酰甘氨酸的各种构象和质子化状态的GEP和GDP，它们是原型分子，用来模拟相关的官能团。该模型提供的GEP可以重现确切的潜力，平均准确度约为。0.05 au。用简单模型估算的性质与用最新的量子化学方法计算的性质之间的良好一致性，鼓励进一步测试该模型的预测能力，例如模拟相互作用能和光电性质。
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