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Photodynamics in complex environments: ab initio multiple spawning quantum mechanical/molecular mechanical dynamics.

Aaron M Virshup1, Chutintorn Punwong, Taras V Pogorelov

  • 1Department of Chemistry, Center for Biophysics and Computational Biology, University of Illinois, Urbana, Illinois 61801, USA.

The Journal of Physical Chemistry. B
|December 19, 2008
PubMed
Summary
This summary is machine-generated.

Understanding conical intersections (CIs) is key to excited-state reactions. Environmental effects in solution and proteins significantly influence these dynamics, impacting photochemical processes and reaction outcomes.

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Area of Science:

  • Computational Chemistry
  • Photochemistry
  • Quantum Dynamics

Background:

  • Conical intersections (CIs) are crucial for understanding excited-state reactions and ultrafast photochemistry.
  • Environmental factors in solution and protein environments significantly influence excited-state dynamics and CI properties.
  • Modeling these environmental effects is essential for comprehending complex photochemical processes.

Purpose of the Study:

  • To present an overview of computational methods for modeling excited-state dynamics in complex environments.
  • To compare the effects of solvent and protein environments on the excited-state dynamics of biological chromophores.
  • To investigate how environmental factors influence conical intersection geometries and energies.

Main Methods:

  • Employed the full multiple spawning (FMS) method for multistate quantum dynamics simulations.
  • Utilized hybrid quantum mechanical/molecular mechanical (QM/MM) potential energy surfaces.
  • Incorporated both semiempirical and ab initio quantum mechanics (QM) methods.

Main Results:

  • Aqueous solvation accelerated ground-state quenching for photoactive yellow protein (PYP) and green fluorescent protein (GFP) chromophores, likely by stabilizing their CIs.
  • Methanol solvation retarded the quenching process for the retinal protonated Schiff base (RPSB) chromophore.
  • Protein environments were found to direct excited-state dynamics, enhancing reaction selectivity and quantum yields.

Conclusions:

  • Environmental effects play a critical role in modulating excited-state reaction pathways and dynamics.
  • Specific solvent and protein environments can either accelerate or retard photochemical processes.
  • Computational modeling, particularly QM/MM FMS, provides valuable insights into these environmentally influenced dynamics.