Simulations of the bis-penicillamine enkephalin in sodium chloride solution: A parameter study
- 1 January 2001
- journal article
- research article
- Published by Wiley in Biopolymers
- Vol. 60 (2) , 134-152
- https://doi.org/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.Keywords
This publication has 68 references indexed in Scilit:
- Free energy of hydration of a molecular ionic solute: Tetramethylammonium ionThe Journal of Chemical Physics, 1998
- Solution conformations of the peptide backbone for DPDPE and its β‐MePhe4‐substituted analogsInternational Journal of Peptide and Protein Research, 1993
- Conformational features responsible for binding of cyclic analogues of enkephalin to opioid receptorsInternational Journal of Peptide and Protein Research, 1990
- Conformational analysis of enkephalin analogs contaIntng a disulfide bond Models for delta‐ and mu‐receptor opioid agonistsInternational Journal of Peptide and Protein Research, 1989
- Neutron Scattering From Ionic SolutionsAnnual Review of Physical Chemistry, 1983
- CHARMM: A program for macromolecular energy, minimization, and dynamics calculationsJournal of Computational Chemistry, 1983
- [D-Pen2, L-cys5]enkephalinamide and [D-pen2, D-cys5]enkephalinamide, conformationally constrained cyclic enkephalinamide analogs with delta receptor specificityBiochemical and Biophysical Research Communications, 1982
- The Effect of Concentrated Salt Solutions on the Activity Coefficient of Acetyltetraglycine Ethyl EsterJournal of the American Chemical Society, 1965
- Zur Lehre von der Wirkung der SalzeNaunyn-Schmiedebergs Archiv für experimentelle Pathologie und Pharmakologie, 1888
- Zur Lehre von der Wirkung der SalzeNaunyn-Schmiedebergs Archiv für experimentelle Pathologie und Pharmakologie, 1887