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A molecular dynamics study of the stoichiometric complex formed by poly (α, L ‐glutamate) and octyltrimethylammonium ions in chloroform solution
Author(s) -
Zanuy David,
Alemán Carlos,
MuñozGuerra Sebastián
Publication year - 2002
Publication title -
biopolymers
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.556
H-Index - 125
eISSN - 1097-0282
pISSN - 0006-3525
DOI - 10.1002/bip.10016
Subject(s) - chemistry , chloroform , carboxylate , pulmonary surfactant , stoichiometry , molecular dynamics , solvent , ion , helix (gastropod) , crystallography , polymer chemistry , stereochemistry , organic chemistry , computational chemistry , biochemistry , ecology , snail , biology
We present a molecular dynamics simulation at 300 K in explicit solvent environment of chloroform of the stoichiometric complex formed by poly(α, L ‐glutamate) and octyltrimethylammonium ions. We observed that the α‐helix conformation of the polypeptide chain remains stable during a 2‐ns run. The surfactant ions predominantly adopted an extended conformation that is stabilized by favorable interactions with the organic solvent. Analysis of the organization of the surfactant with respect to the polypeptide chain indicated that each octyltrimethylammonium cation was preferentially bound to more than one carboxylate group. It was found that the most populated arrangement was that with the surfactant cations interacting with two carboxylate groups simultaneously. © 2002 John Wiley & Sons, Inc. Biopolymers 63: 151–162, 2002; DOI 10.1002/bip.10016