Computational Study of Peptide Plane Stacking with Polar and Ionizable Amino Acid Side Chains | |
Wang, Yefei; Wang, Jia; Yao, Lishan | |
2015-04-09 | |
发表期刊 | JOURNAL OF PHYSICAL CHEMISTRY A |
卷号 | 119期号:14页码:3471-3478 |
摘要 | 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. |
文章类型 | Article |
WOS标题词 | Science & Technology ; Physical Sciences |
DOI | 10.1021/acs.jpca.5b00183 |
关键词[WOS] | CATION-PI INTERACTION ; BENZENE DIMER ; AROMATIC INTERACTIONS ; ENERGY STABILIZATION ; PROTEIN RUBREDOXIN ; HYDROPHOBIC CORE ; AMIDE STACKING ; WAVE-FUNCTION ; SALT BRIDGES ; BASIS-SETS |
收录类别 | SCI |
语种 | 英语 |
WOS研究方向 | Chemistry ; Physics |
WOS类目 | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
WOS记录号 | WOS:000352823100019 |
引用统计 | |
文献类型 | 期刊论文 |
条目标识符 | http://ir.qibebt.ac.cn/handle/337004/6428 |
专题 | 蛋白质设计研究组 |
作者单位 | Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, Lab Biofuels, Qingdao 266061, Peoples R China |
推荐引用方式 GB/T 7714 | Wang, Yefei,Wang, Jia,Yao, Lishan. Computational Study of Peptide Plane Stacking with Polar and Ionizable Amino Acid Side Chains[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2015,119(14):3471-3478. |
APA | Wang, Yefei,Wang, Jia,&Yao, Lishan.(2015).Computational Study of Peptide Plane Stacking with Polar and Ionizable Amino Acid Side Chains.JOURNAL OF PHYSICAL CHEMISTRY A,119(14),3471-3478. |
MLA | Wang, Yefei,et al."Computational Study of Peptide Plane Stacking with Polar and Ionizable Amino Acid Side Chains".JOURNAL OF PHYSICAL CHEMISTRY A 119.14(2015):3471-3478. |
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