Conformations and interactions of ACE inhibitor tripeptide in aqueous and DMSO solution by all-atom MD simulations and 2D-NMR spectra

被引：6

作者：

Huang, Guodong ^{[1
]}

Zhang, Rong ^{[1
]}

Zeng, Wei ^{[1
]}

Chen, Lin ^{[1
]}

Wu, Wenjuan ^{[1
]}

机构：

[1] Guangdong Pharmaceut Univ, Sch Pharm, Phys Chem Lab, Guangzhou 510006, Guangdong, Peoples R China

来源：

JOURNAL OF MOLECULAR LIQUIDS | 2015年 / 206卷

基金：

中国国家自然科学基金;

关键词：

All-atom molecular dynamic simulation; IEY; 2D-NOESY; Different solutions; MOLECULAR-DYNAMICS SIMULATIONS; AA FORCE-FIELD; NMR; PEPTIDE; EPIDEMIOLOGY; GLUTATHIONE; NOESY;

D O I：

10.1016/j.molliq.2015.02.003

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

All-atom molecular dynamic simulations and 2D nuclear Overhauser effect spectroscopy (2D-NOESY) were used to study the conformations and hydrogen bonds of ACE inhibitor tripeptide IEY in different solutions. Intramolecular distances, root-mean-square deviation, radius of gyration, and solvent-accessible surface area were adopted to characterize the properties of IEY in the simulations. Interestingly, the IEY molecule showed different behaviors in different solutions. In aqueous solution, IEY was very flexible; it could shift between extended and folded states. However, in DMSO solution, folded conformations were not observed. IEY preferred more extended conformations in DMSO than in aqueous solution. The interesting phenomena were confirmed by 2D-NOESY. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：75 / 81

页数：7

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