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Ions from Solution to the Gas Phase: A Molecular Dynamics Simulation of the Structural Evolution of Substance P during Desolvation of Charged Nanodroplets Generated by Electrospray Ionization
- Source :
- Journal of the American Chemical Society. 139:2981-2988
- Publication Year :
- 2017
- Publisher :
- American Chemical Society (ACS), 2017.
-
Abstract
- Molecular dynamics (MD) simulations are used to model changes in the conformational preferences of a model peptide during the transition from a hydrated environment (charged nanodroplet generated by electrospray ionization) to the solvent-free peptide ion. The charged droplet consists of ∼2400 water molecules, 22 hydronium ions, and 10 chloride and contains a single Substance P (SP) [SP + 3H]3+ ion (SP3+; amino acid sequence RPKPQQFFGLM-NH2). Initially, droplet shrinkage involves a combination of solvent evaporation and ejection of excess charge, primarily hydronium ions. Further droplet shrinkage leads to a series of fission events, which includes the loss of some Cl– ions. SP3+ ions adapt to the smaller size droplet through small conformational changes that result in coiling of the hydrophobic C-terminus of the peptide on or near the droplet surface, intramolecular interactions involving the hydrophilic N-terminus of the peptide, and water-mediated interactions between the SP3+ ion and H3O+ and Cl– ions...
- Subjects :
- chemistry.chemical_classification
Hydronium
Electrospray ionization
010401 analytical chemistry
Analytical chemistry
Peptide
General Chemistry
010402 general chemistry
Photochemistry
01 natural sciences
Biochemistry
Chloride
Catalysis
0104 chemical sciences
Ion
Molecular dynamics
chemistry.chemical_compound
Colloid and Surface Chemistry
chemistry
Intramolecular force
medicine
Molecule
medicine.drug
Subjects
Details
- ISSN :
- 15205126 and 00027863
- Volume :
- 139
- Database :
- OpenAIRE
- Journal :
- Journal of the American Chemical Society
- Accession number :
- edsair.doi.dedup.....69513910ca660352000c7e780cbe7fc6
- Full Text :
- https://doi.org/10.1021/jacs.6b10731