Effect of carbon spacer length on zwitterionic carboxybetaines

Qing Shao, Shaoyi Jiang

Research output: Contribution to journalArticlepeer-review

75 Scopus citations

Abstract

Zwitterionic carboxybetaines (CBs) are ubiquitous in nature and considered promising materials for biological and chemical applications. A thorough understanding of the effect of carbon spacer length (CSL) on molecular properties is important. In this work, using molecular dynamics simulation and quantum chemical calculation, we investigated the effect of CSL on the molecular properties of CB molecules. The hydration number, structure, and dynamics of carboxylic and trimethyl ammonium groups were investigated and found to present different behaviors in regards to the variation of CSL. The simulation results with partial charges developed from quantum chemical calculations were compared with those with partial charges from the OPLS all atom (OPLSAA) force field. The hydration free energy of CB molecules and CB-Na+ association was also studied as a function of CSL.

Original languageEnglish
Pages (from-to)1357-1366
Number of pages10
JournalJournal of Physical Chemistry B
Volume117
Issue number5
DOIs
StatePublished - Feb 7 2013

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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