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Title: Aggregation of cyclic polypeptoids bearing zwitterionic end-groups with attractive dipole–dipole and solvophobic interactions: a study by small-angle neutron scattering and molecular dynamics simulation

Abstract

Aggregation behavior of cyclic polypeptoids bearing zwitterionic end-groups in methanol has been studied using a combination of experimental and simulation techniques. The data from SANS and cryo-TEM indicate that the solution contains small clusters of these cyclic polypeptoids, ranging from a single polypeptoid chain to small oligomers, while the linear counterpart shows no cluster formation. Lastly, atomistic molecular dynamics simulations reveal that the driving force for this clustering behavior is due to the interplay between the effective repulsion due to the solvation of the dipoles formed by the charged end-groups in each polypeptoid chain and the attractive forces due to dipole–dipole interactions and the solvophobic effect.

Authors:
 [1];  [1];  [1];  [2]; ORCiD logo [3]; ORCiD logo [3];  [4];  [2]; ORCiD logo [1]; ORCiD logo [1]
  1. Louisiana State Univ., Baton Rouge, LA (United States). Dept. of Chemistry and Macromolecular Studies Group
  2. Tulane Univ., New Orleans, LA (United States). Dept. of Chemical and Biomolecular Engineering
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Biology and Soft Matter Division, Neutron Sciences Directorate
  4. Univ. of New Orleans,New Orleans, LA (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1394534
DOE Contract Number:  
AC05-00OR22725; SC0012432; DMR-1508249
Resource Type:
Journal Article
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Volume: 19; Journal Issue: 22; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Du, Pu, Li, Ang, Li, Xin, Zhang, Yueheng, Do, Changwoo, He, Lilin, Rick, Steven W., John, Vijay T., Kumar, Revati, and Zhang, Donghui. Aggregation of cyclic polypeptoids bearing zwitterionic end-groups with attractive dipole–dipole and solvophobic interactions: a study by small-angle neutron scattering and molecular dynamics simulation. United States: N. p., 2017. Web. doi:10.1039/C7CP01602F.
Du, Pu, Li, Ang, Li, Xin, Zhang, Yueheng, Do, Changwoo, He, Lilin, Rick, Steven W., John, Vijay T., Kumar, Revati, & Zhang, Donghui. Aggregation of cyclic polypeptoids bearing zwitterionic end-groups with attractive dipole–dipole and solvophobic interactions: a study by small-angle neutron scattering and molecular dynamics simulation. United States. doi:10.1039/C7CP01602F.
Du, Pu, Li, Ang, Li, Xin, Zhang, Yueheng, Do, Changwoo, He, Lilin, Rick, Steven W., John, Vijay T., Kumar, Revati, and Zhang, Donghui. Wed . "Aggregation of cyclic polypeptoids bearing zwitterionic end-groups with attractive dipole–dipole and solvophobic interactions: a study by small-angle neutron scattering and molecular dynamics simulation". United States. doi:10.1039/C7CP01602F.
@article{osti_1394534,
title = {Aggregation of cyclic polypeptoids bearing zwitterionic end-groups with attractive dipole–dipole and solvophobic interactions: a study by small-angle neutron scattering and molecular dynamics simulation},
author = {Du, Pu and Li, Ang and Li, Xin and Zhang, Yueheng and Do, Changwoo and He, Lilin and Rick, Steven W. and John, Vijay T. and Kumar, Revati and Zhang, Donghui},
abstractNote = {Aggregation behavior of cyclic polypeptoids bearing zwitterionic end-groups in methanol has been studied using a combination of experimental and simulation techniques. The data from SANS and cryo-TEM indicate that the solution contains small clusters of these cyclic polypeptoids, ranging from a single polypeptoid chain to small oligomers, while the linear counterpart shows no cluster formation. Lastly, atomistic molecular dynamics simulations reveal that the driving force for this clustering behavior is due to the interplay between the effective repulsion due to the solvation of the dipoles formed by the charged end-groups in each polypeptoid chain and the attractive forces due to dipole–dipole interactions and the solvophobic effect.},
doi = {10.1039/C7CP01602F},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
issn = {1463-9076},
number = 22,
volume = 19,
place = {United States},
year = {2017},
month = {4}
}

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