Simulation of the bis-(penicillamine) enkephalin in ammonium chloride solution: A comparison with sodium chloride

Gail E. Marlow, B. Montgomery Pettitt

Research output: Contribution to journalArticle

6 Scopus citations

Abstract

In order to quantify specific ion effects, a simulation study of bis(penicllamine) enkephalin, also known as DPDPE, has been performed in aqueous ammonium chloride solution and has been compared to a previous simulation of DPDPE in aqueous sodium chloride solution. Global thermodynamics have been calculated for a model system and the solution environment around DPDPE has been characterized. Associations of ions with DPDPE have been investigated. The observed differences between sodium chloride solution and ammonium chloride solution suggest that individual cations affect the solvation and peptide binding properties of a given anion.

Original languageEnglish (US)
Pages (from-to)192-209
Number of pages18
JournalBiopolymers
Volume68
Issue number2
DOIs
StatePublished - Feb 1 2003

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Keywords

  • Bis-(penicillamine) enkephalin
  • Cations
  • Computer simulations
  • Peptides in solution
  • Solvation
  • Thermodynamics of peptide solutions

ASJC Scopus subject areas

  • Biophysics
  • Biochemistry
  • Biomaterials
  • Organic Chemistry

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