Structure of Low-Lying Excited States of Guanine in DNA and Solution: Combined Molecular Mechanics and High-Level Coupled Cluster Studies | Zendy

Karol Kowalski | Zendy; Marat Valiev | Zendy

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Structure of Low-Lying Excited States of Guanine in DNA and Solution: Combined Molecular Mechanics and High-Level Coupled Cluster Studies

Author(s) -

Karol Kowalski,

Marat Valiev

Publication year - 2007

Publication title -

research letters in physical chemistry

Language(s) - English

Resource type - Journals

eISSN - 1687-6881

pISSN - 1687-6873

DOI - 10.1155/2007/85978

Subject(s) - excited state , coupled cluster , excitation , guanine , atomic physics , ab initio , cluster (spacecraft) , ab initio quantum chemistry methods , potential energy , molecular mechanics , chemistry , physics , molecular dynamics , quantum mechanics , molecule , nucleotide , biochemistry , computer science , gene , programming language

High-level ab-initio equation-of-motion coupled-cluster methods with singles, doubles, and noniterative triples are used, in conjunction with the combined quantum mechanical molecular mechanics approach, to investigate the structure of low-lyingexcited states of the guanine base in DNA and solvated environments. Our results indicate that while the excitation energy of the first excited state is barely changed compared to its gas-phase counterpart, the excitation energy of the second excitedstate is blue-shifted by 0.24 eV

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