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Assessment of Ion Affinity for the Lipid Bilayer Interface
Author(s) -
Hills Ronald D.,
White Jessica L.,
Chalmers Kathryn A.,
Lotana Humphrey L.
Publication year - 2020
Publication title -
the faseb journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.709
H-Index - 277
eISSN - 1530-6860
pISSN - 0892-6638
DOI - 10.1096/fasebj.2020.34.s1.00048
Subject(s) - popc , molecular dynamics , membrane , calcium , chemistry , lipid bilayer , bilayer , ion , sodium , chemical physics , biophysics , computational chemistry , organic chemistry , biochemistry , biology
Calcium ions play a key role in cell signaling processes, yet the molecular nature of their interaction with heterogenous membranes is difficult to study with traditional techniques. Parameters were developed for sodium, calcium and chloride ions for use with the CgProt force field for molecular dynamics simulations of membrane‐protein systems. Similar to atomistic simulations, highly attractive behavior was observed for calcium with zwitterionic POPC/POPE membrane interfaces. Both sodium and calcium preferentially bound to the phosphate region of anionic POPG bilayers. The addition of CaCl 2 to implicit solvent simulations had the effect of stabilizing the lipid bilayer. Sub‐molar concentrations of calcium adsorb onto POPE and POPG membranes and enable low or zero tension simulations. Close agreement in the area per lipid was obtained compared to results from atomistic simulations, indicating the utility of the model for large scale membrane simulations. Support or Funding Information National Science Foundation, grant MCB 1516826