ArticleThe journal of physical chemistry. B2020
Ultrafast Formation of the Charge Transfer State of Prodan Reveals Unique Aspects of the Chromophore Environment.
Article in The journal of physical chemistry. B, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- Multifocal lipid membrane characterization by combination of DAS-deconvolution and anisotropy.Biophysical journal · 2024Article
- Quantum-Quantum and Quantum-Quantum-Classical Schemes for Near-Gap Excitations with Projection-Based-EmbeddedJournal of chemical theory and computation · 2024Article
- Multiplicity of solvent environments in lipid bilayer revealed by DAS deconvolution of twin probes: Comparative method of Laurdan and Prodan.Biophysical journal · 2023Article
- Dissecting the mechanisms of environment sensitivity of smart probes for quantitative assessment of membrane properties.Open biology · 2022Article
- Excited-State Geometry Optimization of Small Molecules with Many-Body Green's Functions Theory.Journal of chemical theory and computation · 2021Article
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Authors and funding
7 authors.
Funding
Abstract
Lipophilic dyes such as laurdan and prodan are widely used in membrane biology due to a strong bathochromic shift in emission that reports the structural parameters of the membrane such as area per molecule. Disentangling of the factors which control the spectral shift is complicated by the stabilization of a charge-transfer-like excitation of the dye in polar environments. Predicting the emission therefore requires modeling both the relaxation of the environment and the corresponding evolution of the excited state. Here, an approach is presented in which (i) the local environment is sampled by a classical molecular dynamics (MD) simulation of the dye and solvent, (ii) the electronically excited state of prodan upon light absorption is predicted by numerical quantum mechanics (QM), (iii) the iterative relaxation of the environment around the excited dye by MD coupled with the evolution of the excited state is performed, and (iv) the emission properties are predicted by QM. The QM steps are computed using the many-body Green's function in the
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