Modeling DNA electronic circular dichroism by QM/MM methods and Frenkel Hamiltonian

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• 作者：Hugo Gattuso (1) (2)
  Xavier Assfeld (1) (2)
  Antonio Monari (1) (2)
  
  1. Theory-Modeling-Simulation SRSMC ; Universit茅 de Lorraine - Nancy ; Vandoeuvre-l猫s-Nancy ; France
  2. Theory-Modeling-Simulation SRSMC ; CNRS ; Vandoeuvre-l猫s-Nancy ; France
  
• 关键词：Electronic circular dichroism ; DNA structure and dynamic ; Supramolecular dichroism ; QM/MM methods ; Frenkel exciton
• 刊名：Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
• 出版年：2015
• 出版时间：March 2015
• 年：2015
• 卷：134
• 期：3
• 全文大小：717 KB
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• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Theoretical and Computational Chemistry
  Inorganic Chemistry
  Organic Chemistry
  Physical Chemistry
  
• 出版者：Springer Berlin / Heidelberg
• ISSN：1432-2234

文摘

We report the modeling of the electronic circular dichroism spectra of different double helix B-DNA sequences. The circular dichroism spectra have been obtained in the framework of the Frenkel excitation theory, while DNA conformational space has been explored using molecular dynamics. Excited states are obtained using hybrid quantum mechanics/molecular mechanics theory at time-dependent density functional theory level. The validity of the effective Frenkel Hamiltonian approach is assessed by comparison with full quantum mechanics treatment of many interacting chromophores. The convergence of the simulated spectra with the number of interacting chromophores is assessed as well as their behavior with respect to experimental results.