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Computational Approach to Evaluation of Optical Properties of Membrane Probes
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
2017 (English)In: Journal of Chemical Theory and Computation, ISSN 1549-9618, E-ISSN 1549-9626, Vol. 13, no 2, 719-726 p.Article in journal (Refereed) Published
Abstract [en]

Computed optical properties of membrane probes are typically evaluated in the gas phase, i.e. neglecting the influence of the membrane. In this study, we examine how and to what extent a membrane influences the one- and two-photon absorption (1PA and 2PA, respectively) properties for a number of cholesterol analogs and thereby also evaluate the validity of the common gas phase approach. The membrane is modeled using the polarizable embedding scheme both with and without the effective external field extension of the polarizable embedding model. The shifts in excitation energies and 1PA oscillator strengths compared to the gas phase are relatively small, while the 2PA cross section is more affected. The electric field inside the membrane induces a larger change in the permanent electric dipole moment upon excitation of the analogs compared to the gas phase, which leads to an almost 2-fold increase in the 2PA cross section for one cholesterol analog. The relative trends observed in the membrane are the same as in the gas phase, and the use of gas phase calculations for qualitative comparison and design of cholesterol membrane probes is thus a useful and computationally efficient strategy.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2017. Vol. 13, no 2, 719-726 p.
Keyword [en]
Fluorescent Cholesterol Analogs, Absorption Cross-Sections, Living Cells, Molecular-Properties, 2-Photon Absorption, Wave-Functions, Basis-Sets, Bodipy-Cholesterol, Phase-Equilibria, Excited-States
National Category
Physical Sciences Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-208108DOI: 10.1021/acs.jctc.6b01017ISI: 000394924000029PubMedID: 28042967Scopus ID: 2-s2.0-85012909313OAI: oai:DiVA.org:kth-208108DiVA: diva2:1106195
Note

QC 20170607

Available from: 2017-06-07 Created: 2017-06-07 Last updated: 2017-06-07Bibliographically approved

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CiteExportLink to record
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Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
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More styles
Language
  • de-DE
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Output format
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