Simulations of the bis-penicillamine enkephalin in sodium chloride solution: a parameter study

Biopolymers. 2001;60(2):134-52. doi: 10.1002/1097-0282(2001)60:2<134::AID-BIP1009>3.0.CO;2-M.

Abstract

A simulation study of DPDPE in sodium chloride solution has been performed and compared with previous simulations using a different interaction potential for the ions. Both global thermodynamics as well as a characterization of association to DPDPE have been calculated. We show that the parameters used for the ions have a profound effect on the association to the peptide in 1M NaCl. The observed differences suggest that individual associations in these and previous simulations are sensitive to parameters.

Publication types

  • Comparative Study

MeSH terms

  • Computer Simulation
  • Enkephalin, D-Penicillamine (2,5)- / chemistry*
  • Ions
  • Models, Molecular
  • Protein Conformation
  • Sodium Chloride
  • Solutions
  • Thermodynamics
  • Water

Substances

  • Ions
  • Solutions
  • Water
  • Sodium Chloride
  • Enkephalin, D-Penicillamine (2,5)-