Journal
JOURNAL OF MOLECULAR LIQUIDS
Volume 224, Issue -, Pages 1233-1241Publisher
ELSEVIER
DOI: 10.1016/j.molliq.2016.10.107
Keywords
Molecular dynamics simulations; ACE-inhibitory tripeptide; 2D-NOESY; Aqueous solution; DMSO solution
Funding
- National Natural Science Foundation of China [21202021, 20903026]
- Talents Introduction Foundation for Universities of Guangdong Province
- Science and Technology Planning Project of Guangzhou [2013J4100071]
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Molecular dynamics simulations and 2D-NOESY spectroscopy were applied to study the conformations and hydrogen-bonding interactions of ACE-inhibitory tripeptide Gly-Glu-Phe (GEF) in aqueous and DMSO solutions. The properties of GEF in simulations were characterized by intramolecular distance, root-mean-square deviation, solvent-accessible surface, and radius of gyration. Interestingly, the GEF molecule showed different behavior in different solvents. In aqueous solution, the GEF was highly flexible, and it could quickly convert from extended state to folded state. However, in DMSO solution, the extended conformations were hardly observed. The GEF molecule preferred extended state in aqueous compared to DMSO solution, which was confirmed by 2D-NOESY. (C) 2016 Elsevier B.V. All rights reserved.
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