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Simulations of the bis‐penicillamine enkephalin in sodium chloride solution: A parameter study
Author(s) -
Marlow Gail E.,
Pettitt B. Montgomery
Publication year - 2001
Publication title -
peptide science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.556
H-Index - 125
eISSN - 1097-0282
pISSN - 0006-3525
DOI - 10.1002/1097-0282(2001)60:2<134::aid-bip1009>3.0.co;2-m
Subject(s) - chemistry , sodium , ion , chloride , enkephalin , penicillamine , peptide , inorganic chemistry , biochemistry , organic chemistry , receptor , opioid
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. © 2001 John Wiley & Sons, Inc. Biopolymers (Pept Sci) 60: 134–152, 2001