학술논문
Modelling vibrational coupling in DNA oligomers: a computational strategy combining QM and continuum solvation models.
Document Type
Article
Source
Subject
*OLIGOMERS
*DNA
*SOLVATION
*MATHEMATICAL models
*VIBRATION (Mechanics)
*QUANTUM theory
*DENSITY functionals
*MATRICES (Mathematics)
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Language
ISSN
1432-881X
Abstract
In this paper, a computational strategy, based on DFT calculations at the M06-2X level, combined with the polarizable continuum model, the Hessian matrix reconstruction method and the Partial hessian vibrational approach is applied to evaluate inter- and intra-layer vibrational couplings between hydrogen bonded and stacked DNA base pairs. The present work demonstrates that this computational scheme can effectively predict and interpret the vibrational couplings of nucleic acids in solution. The effect of the environment described in a cluster or in a continuum manner is necessary in order to improve the agreement with the experimental values. [ABSTRACT FROM AUTHOR]