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Rational design of novel fluorescent analogues of cholesterol: a “step-by-step” computational study

Abstract : In this paper we show a theoretical rational design approach on a series of intrinsically fluorescent analogues of cholesterol (FLACs), called polyene-sterols (P-sterols), followed by a step-by-step selection of potential candidates, employing, sequentially, state-of-the-art quantum mechanical (QM) computations of the optical properties (single- and multiphoton absorption electronic spectroscopies and emission), molecular dynamics (MD) simulations in model membranes, and multiscale approaches (polarizable embedding). This selection converged to a promising candidate that shows simultaneously interesting single- and multiphoton absorption properties as well as emitting properties and good abilities to mimic cholesterol order effects in model membranes.
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https://hal-normandie-univ.archives-ouvertes.fr/hal-02330560
Contributor : Madeleine Roux-Merlin <>
Submitted on : Thursday, October 24, 2019 - 9:41:29 AM
Last modification on : Thursday, July 2, 2020 - 3:30:14 AM

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Andrea Bonvicini, Peter Reinholdt, Vincent Tognetti, Laurent Joubert, Daniel Wüstner, et al.. Rational design of novel fluorescent analogues of cholesterol: a “step-by-step” computational study. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2019, 21 (28), pp.15487-15503. ⟨10.1039/c9cp01902b⟩. ⟨hal-02330560⟩

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