Molecular understanding and design of zwitterionic materials

Qing Shao, Shaoyi Jiang

Research output: Contribution to journalArticlepeer-review

683 Scopus citations


Zwitterionic materials have moieties possessing cationic and anionic groups. This molecular structure leads to unique properties that can be the solutions of various application problems. A typical example is that zwitterionic carboxybetaine (CB) and sulfobetaine (SB) materials resist nonspecific protein adsorption in complex media. Considering the vast number of cationic and anionic groups in the current chemical inventory, there are many possible structural variations of zwitterionic materials. The diversified structures provide the possibility to achieve many desired properties and urge a better understanding of zwitterionic materials to provide design principles. Molecular simulations and modeling are a versatile tool to understand the structure-property relationships of materials at the molecular level. This progress report summarizes recent simulation and modeling studies addressing two fundamental questions regarding zwitterionic materials and their applications as biomaterials. First, what are the differences between zwitterionic and nonionic materials? Second, what are the differences among zwitterionic materials? This report also demonstrates a molecular design of new proteinresistant zwitterionic moieties beyond conventional CB and SB based on design principles developed from these simulation studies.

Original languageEnglish
Pages (from-to)15-26
Number of pages12
JournalAdvanced Materials
Issue number1
StatePublished - Jan 7 2015

Bibliographical note

Publisher Copyright:
© 2014 WILEY-VCH Verlag GmbH & Co. KGaA.


  • Computational chemistry
  • Materials by design
  • Molecular simulations
  • Nonspecific protein interactions
  • Zwitterions

ASJC Scopus subject areas

  • General Materials Science
  • Mechanics of Materials
  • Mechanical Engineering


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