采用密度泛函理论（DFT）、MP2 和 CCSD(T)方法进行分子轨道计算，研究苯丙氨酸在β-折叠样结构中的相互作用。
The interactions of phenylalanines in β-sheet-like structures from molecular orbital calculations using density functional theory (DFT), MP2, and CCSD(T) methods.
机构信息
Department of Chemistry, City University of New York-Hunter College and the Graduate School, 695 Park Avenue, New York, New York 10065, USA.
出版信息
J Chem Phys. 2013 Jun 28;138(24):245102. doi: 10.1063/1.4811712.
Abstract
We present density functional theory calculations designed to evaluate the importance of π-stacking interactions to the stability of in-register Phe residues within parallel β-sheets, such as amyloids. We have used a model of a parallel H-bonded tetramer of acetylPheNH2 as a model and both functionals that were specifically designed to incorporate dispersion effects (DFs), as well as, several traditional functionals which have not been so designed. None of the functionals finds a global minimum for the π-stacked conformation, although two of the DFs find this to be a local minimum. The stacked phenyls taken from the optimized geometries calculated for each functional have been evaluated using MP2 and CCSD(T) calculations for comparison. The results suggest that π-stacking does not make an important contribution to the stability of this system and (by implication) to amyloid formation.
摘要
我们提出了密度泛函理论计算，旨在评估π-堆积相互作用对平行β-折叠（如淀粉样物）中对位 Phe 残基稳定性的重要性。我们使用乙酰苯丙氨酸 NH2 的平行氢键四聚体模型作为模型，并使用了专门设计用于包含分散效应（DFs）的两种功能，以及几种没有经过这样设计的传统功能。没有一个功能可以为π-堆积构象找到全局最小值，尽管其中两个 DFs 发现这是一个局部最小值。从为每个功能计算的优化几何形状中提取的堆叠苯基已使用 MP2 和 CCSD(T)计算进行了评估，以进行比较。结果表明，π-堆积对该系统的稳定性（以及暗示的淀粉样形成）没有重要贡献。
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