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- W3007026467 abstract "The second harmonic signal of an amphiphilic dye embedded in a lipid bilayer has been calculated by combining molecular dynamics simulations and quantum chemistry calculations based on density functional theory. This computational approach provides insight into the morphology and dynamics of the fully hydrated biological system and the relationships linking the geometry and the environment of the dye to the amplitude of its second-order nonlinear optical response. The results point out a significant enhancement of the dynamic first hyperpolarizability of the dye induced by its interaction with the membrane and highlight the relative importance of dynamical, steric, and electrostatic effects. This computational scheme is thus particularly relevant for rationalizing the nonlinear optical contrasts revealed by second harmonic imaging microscopy of exogenous dyes embedded in biological media." @default.
- W3007026467 created "2020-03-06" @default.
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- W3007026467 creator A5079061930 @default.
- W3007026467 date "2020-02-27" @default.
- W3007026467 modified "2023-10-18" @default.
- W3007026467 title "Second-Order Nonlinear Optical Properties of an Amphiphilic Dye Embedded in a Lipid Bilayer. A Combined Molecular Dynamics–Quantum Chemistry Study" @default.
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- W3007026467 doi "https://doi.org/10.1021/acs.jpcb.9b10988" @default.
- W3007026467 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/32105079" @default.