Binding free energies of small-molecules in phospholipid membranes: Aminoacids, serotonin and melatonin

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Document typeArticle
Defense date2018-11-16
Rights accessOpen Access
Abstract
Free energy barriers associated to the binding of small-molecules at phospholipid zwitterionic membranes have
been computed at 323 K for a variety of species: tryptophan, histidine, tyrosine, serotonin and melatonin bound
to a model membrane formed by di-palmitoyl-phosphatidyl-choline lipids inside aqueous sodium chloride so-
lution. We have computed the radial distribution functions of all species for a variety of membrane and water-
related sites and extracted potentials of mean force through the reversible work theorem. In all cases but his-
tidine, the molecular probes are able to either be fully solvated by water or be embedded into the interface of the
membrane. Our results indicate that binding of all species to water corresponds to free energy barriers of heights
between 0.2 and 1.75 kcal/mol. Free energy barriers of association of small-molecules to lipid chains range
between 0.6 and 3.1 kcal/mol and show different characteristics: all species but histidine are most likely bound
to oxygens belonging to the phosphate and to the glycerol groups. Histidine shows a clear preference to be fully
solvated by water whereas the aqueous solvation of serotonin is the less likely case of them all. No free per-
meation through the membrane of any small-molecule has been observed during the time span of the simulation
experiments.
CitationLu, H.; Marti, J. Binding free energies of small-molecules in phospholipid membranes: Aminoacids, serotonin and melatonin. "Chemical physics letters", 16 Novembre 2018, vol. 712, p. 190-195.
ISSN0009-2614
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