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Issue 28, 2019
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Rational design of novel fluorescent analogues of cholesterol: a “step-by-step” computational study

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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.

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

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Article information


Submitted
05 Apr 2019
Accepted
24 Jun 2019
First published
24 Jun 2019

Phys. Chem. Chem. Phys., 2019,21, 15487-15503
Article type
Paper

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

A. Bonvicini, P. Reinholdt, V. Tognetti, L. Joubert, D. Wüstner and J. Kongsted, Phys. Chem. Chem. Phys., 2019, 21, 15487
DOI: 10.1039/C9CP01902B

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