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Following Dynamics of Electronically Excited Protein-Chromophore Complexes: From a Theoretical Perspective
17.09.2018


   Pr. Young Min Rhee ( Korea Advanced Institute of Science and technology)


  Séminaires de l'équipe CT


Lieu et heure:Bibliothèque recherche, 3 eme étage, bâtiment Lavoisier, 11h.
IntervenantPr. Young Min Rhee ( Department of Chemistry, Korea Advanced Institute of Science and Technology)
Résumé:  

Following Dynamics of Electronically Excited Protein-Chromophore Complexes: From a Theoretical Perspective


Young Min Rhee

Department of Chemistry, Korea Advanced Institute of Science and Technology (KAIST),

Daejeon 34141, Korea


 

 Electronic excitations in protein-chromophore complexes and their subsequent relaxations play important roles in many biological processes. Following their dynamics also presents various challenges in both experimental and theoretical chemistry. In this seminar, we will overview my lab’s recent efforts in tackling these problems from the theory side. We will primarily focus on the issue of building reliable models for studying photodynamics, with specific examples of a bioluminescent protein, a fluorescent protein, and a light harvesting complex. The concept of the interpolated potential energy surface will be introduced as a tool for achieving the reliability of QM/MM direct dynamics at the speed of molecular mechanics. We will see that nonadiabatic trajectory simulations of the protein systems can be performed in a statistically meaningful manner, and that the simulation results are in good accord with experimental observations. The presentation will be concluded by discussing practical applicability of the present developments and the yet existing limitations. These will be examined in the context of future prospects for studying interesting chemical systems.








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