Ultrafast Formation of the Charge Transfer State of Prodan Reveals Unique Aspects of the Chromophore Environment.

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) t

SUBMITTER: Baral S 

PROVIDER: S-EPMC7587403 | biostudies-literature | 2020 Apr

REPOSITORIES: biostudies-literature