caa a22 4500 60548774X CHVBK 20210128100452.0 cr unu---uuuuu 210128e20150301xx s 000 0 eng 10.1007/s00214-015-1640-8 doi (NATIONALLICENCE)springer-10.1007/s00214-015-1640-8 Modeling DNA electronic circular dichroism by QM/MM methods and Frenkel Hamiltonian [Elektronische Daten] [Hugo Gattuso, Xavier Assfeld, Antonio Monari] 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. Springer-Verlag Berlin Heidelberg, 2015 Electronic circular dichroism nationallicence DNA structure and dynamic nationallicence Supramolecular dichroism nationallicence QM/MM methods nationallicence Frenkel exciton nationallicence Gattuso Hugo Theory-Modeling-Simulation SRSMC, Université de Lorraine - Nancy, Vandoeuvre-lès-Nancy, France aut Assfeld Xavier Theory-Modeling-Simulation SRSMC, Université de Lorraine - Nancy, Vandoeuvre-lès-Nancy, France aut Monari Antonio Theory-Modeling-Simulation SRSMC, Université de Lorraine - Nancy, Vandoeuvre-lès-Nancy, France aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/3(2015-03-01), 1-8 1432-881X 134:3<1 2015 134 214 https://doi.org/10.1007/s00214-015-1640-8 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1640-8 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Gattuso Hugo Theory-Modeling-Simulation SRSMC, Université de Lorraine - Nancy, Vandoeuvre-lès-Nancy, France aut NATIONALLICENCE 700 1- Assfeld Xavier Theory-Modeling-Simulation SRSMC, Université de Lorraine - Nancy, Vandoeuvre-lès-Nancy, France aut NATIONALLICENCE 700 1- Monari Antonio Theory-Modeling-Simulation SRSMC, Université de Lorraine - Nancy, Vandoeuvre-lès-Nancy, France aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/3(2015-03-01), 1-8 1432-881X 134:3<1 2015 134 214