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|Title: ||Diphenylhexatriene membrane probes DPH and TMA-DPH: A comparative molecular dynamics simulation study|
|Authors: ||Martins do Canto, António M. T.|
Robalo, João R.
Santos, Patrícia D.
Palace Carvalho, Alfredo J.
Prates Ramalho, J.P.
Loura, Luís M.S.
Molecular dynamics simulation
|Issue Date: ||27-Jul-2016|
|Publisher: ||Elsevier B.V.|
|Citation: ||António M.T.M. do Canto, João R. Robalo, Patrícia D. Santos, Alfredo J. Palace Carvalho, J.P. Prates Ramalho, Luís M.S. Loura, Diphenylhexatriene membrane probes DPH and TMA-DPH: A comparative molecular dynamics simulation study, Biochimica et Biophysica Acta (BBA) - Biomembranes, Volume 1858, Issue 11, November 2016, Pages 2647-2661, ISSN 0005-2736, http://dx.doi.org/10.1016/j.bbamem.2016.07.013.|
|Abstract: ||Fluorescence spectroscopy andmicroscopy have been utilized as tools in membrane biophysics for decades now.
Because phospholipids are non-fluorescent, the use of extrinsic membrane probes in this context is commonplace.
Among the latter, 1,6-diphenylhexatriene (DPH) and its trimethylammonium derivative (TMA-DPH)
have been extensively used. It is widely believed that, owing to its additional charged group, TMA-DPH is anchored
at the lipid/water interface and reports on a bilayer region that is distinct from that of the hydrophobic
DPH. In this study, we employ atomistic MD simulations to characterize the behavior of DPH and TMA-DPH in
1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC) and POPC/cholesterol (4:1) bilayers. We show that
although the dynamics of TMA-DPH in thesemembranes is noticeably more hindered than that of DPH, the location
of the average fluorophore of TMA-DPH is only ~3–4 Å more shallow than that of DPH. The hindrance observed
in the translational and rotational motions of TMA-DPH compared to DPH is mainly not due to
significant differences in depth, but to the favorable electrostatic interactions of the former with electronegative
lipid atoms instead. By revealing detailed insights on the behavior of these two probes, our results are useful both
in the interpretation of past work and in the planning of future experiments using themasmembrane reporters.|
|Appears in Collections:||CQE - Publicações - Artigos em Revistas Internacionais Com Arbitragem Científica|
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