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A sumatriptan coarse-grained model to explore different environments: interplay with experimental techniques
(Springer, 2018-07)
In this work, we developed a coarse-grained model of sumatriptan suitable for extensive molecular dynamics simulations. First, we confirmed the interfacial distribution of this drug in bilayers through cryogenic transmission ...
Combining nuclear magnetic resonance with molecular dynamics simulations to address sumatriptan interaction with model membranes
(Elsevier Ireland, 2019-12)
The goal of this work is to obtain a complete map on the interactions between sumatriptan, an amphiphilic ionizable anti-migraine drug, with lipid bilayers. To this end, we combined two physico-chemical techniques – nuclear ...
Triptan partition in model membranes
(Springer, 2014-10)
In this work, we report a molecular dynamics simulations study of protonated triptans, sumatriptan and naratriptan, in a fully hydrated bilayer of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphatidyl-choline (POPC). The simulations ...