Computational development of a phase-sensitive membrane raft probe

Winslow, M ORCID: https://orcid.org/0000-0003-1985-0905 and Robinson, D ORCID: https://orcid.org/0000-0003-2760-7163, 2022. Computational development of a phase-sensitive membrane raft probe. Physical Chemistry Chemical Physics. ISSN 1463-9076

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Abstract

Derivatives of the widely used 1,6-diphenyl-1,3,5-hexatriene have been considered using spin-flip time-dependent density functional theory, classical molecular dynamics and hybrid quantum mechanics / molecular mechanics. We identify a potential probe of membrane phase (i.e. to preferentially detect liquid-ordered regions of lipid bilayers), which exhibits restricted access to a conical intersection in the liquid-ordered phase but is freely accessible in less ordered molecular environments. The characteristics of this probe also mark it as a candidate for an aggregation induced emission fluorophore.

Item Type:	Journal article
Publication Title:	Physical Chemistry Chemical Physics
Creators:	Winslow, M. and Robinson, D.
Publisher:	Royal Society of Chemistry
Date:	18 March 2022
ISSN:	1463-9076
Identifiers:	Number Type 10.1039/d2cp00431c DOI 1531065 Other
Rights:	Attribution 3.0 Unported (CC BY 3.0).
Divisions:	Schools > School of Science and Technology
Record created by:	Jonathan Gallacher
Date Added:	21 Mar 2022 10:16
Last Modified:	21 Mar 2022 10:16
URI:	https://irep.ntu.ac.uk/id/eprint/45926

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