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Towards Accurate Simulation of Two-Dimensional Electronic Spectroscopy.

Javier Segarra-Martí1, Shaul Mukamel2, Marco Garavelli3

  • 1Université de Lyon, École Normale Supérieure de Lyon, CNRS, Université Claude Bernard Lyon 1, Laboratoire de Chimie UMR 5182, 69342, Lyon, France.

Topics in Current Chemistry (Cham)
|June 3, 2018
PubMed
Summary

We developed computational tools for simulating two-dimensional electronic spectroscopy (2DES) of biological molecules. This enables accurate characterization of their complex electronic couplings and excited-state dynamics.

Keywords:
Aromatic amino acidsDNA/RNA nucleobasesNonlinear electronic spectroscopyQM/MM computationsTheoretical simulationsWavefunction methods

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Area of Science:

  • Computational Chemistry
  • Spectroscopy
  • Biophysics

Background:

  • Two-dimensional electronic spectroscopy (2DES) is a powerful technique for studying ultrafast dynamics in molecular systems.
  • UV-active chromophores are fundamental building blocks of biological systems like proteins and nucleic acids.
  • Accurate theoretical simulations are crucial for interpreting complex 2DES spectra.

Purpose of the Study:

  • To develop a theoretical framework for calculating the nonlinear response of multi-chromophoric systems using 2DES.
  • To create computational tools and protocols for accurate simulation of 2D UV (2DUV) spectra of biological chromophores.
  • To demonstrate the capability of 2DUV spectroscopy in characterizing molecular structure and dynamics.

Main Methods:

  • First-principles calculation of nonlinear optical response.
  • Benchmarking excited-state calculations for chromophoric units.
  • Development of exciton Hamiltonians for large-scale systems.
  • Static approximation to analyze ground-state conformational space and inter-chromophoric couplings.
  • Simulation of excited-state coherent vibrational dynamics and population transfer.

Main Results:

  • Accurate simulation of 2DUV spectra for pyrene, showing agreement with experimental data.
  • Characterization of ground-state conformational space in dinucleosides and peptides via electronic couplings.
  • Theoretical studies on excited-state dynamics in solvated dinucleosides, revealing spectroscopic fingerprints of decay pathways.
  • Demonstration of simulating complex photoinduced decay pathways in DNA/RNA model systems at reasonable computational cost.

Conclusions:

  • Accurate 2DES spectral simulations reveal complex physicochemical properties of biological systems.
  • The developed computational framework enables efficient and accurate analysis of molecular dynamics.
  • This work provides a roadmap for future theoretical and experimental investigations in ultrafast spectroscopy of biomolecules.