Wang Yefei, Wang Jia, Yao Lishan
Laboratory of Biofuels, Qingdao Institute of Bioenergy and Bioprocess Technology, Chinese Academy of Sciences, No. 189 Songling Road, Laoshan District, Qingdao 266061, China.
J Phys Chem A. 2015 Apr 9;119(14):3471-8. doi: 10.1021/acs.jpca.5b00183. Epub 2015 Mar 31.
Parallel and T-shaped stacking interactions of the peptide plane with polar and ionizable amino acid side chains (including aspartic/glutamic acid, asparagine/glutamine, and arginine) are investigated using the quantum mechanical MP2 and CCSD computational methods. It is found that the electrostatic interaction plays an essential role in determining the optimal stacking configurations for all investigated stacking models. For certain complexes, the dispersion interaction also contributes considerably to stacking. In the gas phase, the stacking interaction of the charged system is stronger than that of the neutral system, and T-shaped stacking is generally more preferred than parallel stacking, with the stacking energy in the range of -4 to -18 kcal/mol. The solvation effect overall weakens stacking, especially for the charged system and the T-shaped stacking configurations. In water, the interaction energies of different stacking models are comparable.
使用量子力学MP2和CCSD计算方法研究了肽平面与极性和可电离氨基酸侧链（包括天冬氨酸/谷氨酸、天冬酰胺/谷氨酰胺和精氨酸）的平行和T形堆积相互作用。结果发现，静电相互作用在确定所有研究堆积模型的最佳堆积构型中起着至关重要的作用。对于某些配合物，色散相互作用对堆积也有相当大的贡献。在气相中，带电体系的堆积相互作用比中性体系更强，并且T形堆积通常比平行堆积更受青睐，堆积能在-4至-18 kcal/mol范围内。溶剂化效应总体上削弱了堆积，特别是对于带电体系和T形堆积构型。在水中，不同堆积模型的相互作用能相当。
