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

Pu Du, Ang Li, Xin Li, Yueheng Zhang, Changwoo Do, Lilin He, Steven W. Rick, Vijay T. John, Revati Kumar, Donghui Zhang

Research output: Contribution to journalArticlepeer-review

11 Scopus citations

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. 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.

Original languageEnglish
Pages (from-to)14388-14400
Number of pages13
JournalPhysical Chemistry Chemical Physics
Volume19
Issue number22
DOIs
StatePublished - 2017

Funding

This work is supported by the U.S. Department of Energy under EPSCoR Grant No. DE-SC0012432 with additional support from the Louisiana Board of Regents. The Research at Oak Ridge National Laboratory's High Flux Isotope Reactor and Spallation Neutron Source was sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy. We thank Dr Yun Liu for his help on the SANS measurements performed on NGB30m SANS at NCNR NIST, and informative discussions. This work utilized facilities supported in part by the National Science Foundation under Agreement No. DMR-1508249. We acknowledge the support of the National Institute of Standards and Technology, U.S. Department of Commerce, in providing the neutron research facilities used in this work. We acknowledge the LSU High Performance Computing Center and the Louisiana Optical Network Initiative (LONI) for computer time.

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