Rational design of novel fluorescent analogues of cholesterol

a "step-by-step" computational study

Andrea Bonvicini, Peter Reinholdt, Vincent Tognetti, Laurent Joubert*, Daniel Wüstner, Jacob Kongsted

*Kontaktforfatter for dette arbejde

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

Resumé

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- A nd 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- A nd multiphoton absorption properties as well as emitting properties and good abilities to mimic cholesterol order effects in model membranes.

OriginalsprogEngelsk
TidsskriftPhysical Chemistry Chemical Physics
Vol/bind21
Udgave nummer28
Sider (fra-til)15487-15503
Antal sider17
ISSN1463-9076
DOI
StatusUdgivet - 24. jun. 2019

Fingeraftryk

multiphoton absorption
cholesterol
Cholesterol
analogs
membranes
Membranes
Polyenes
Sterols
embedding
Molecular dynamics
Optical properties
Spectroscopy
molecular dynamics
optical properties
Computer simulation
electronics
spectroscopy
simulation

Citer dette

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Rational design of novel fluorescent analogues of cholesterol : a "step-by-step" computational study. / Bonvicini, Andrea; Reinholdt, Peter; Tognetti, Vincent; Joubert, Laurent; Wüstner, Daniel; Kongsted, Jacob.

I: Physical Chemistry Chemical Physics, Bind 21, Nr. 28, 24.06.2019, s. 15487-15503.

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

TY - JOUR

T1 - Rational design of novel fluorescent analogues of cholesterol

T2 - a "step-by-step" computational study

AU - Bonvicini, Andrea

AU - Reinholdt, Peter

AU - Tognetti, Vincent

AU - Joubert, Laurent

AU - Wüstner, Daniel

AU - Kongsted, Jacob

PY - 2019/6/24

Y1 - 2019/6/24

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