Charge Localization in Stacked Radical Cation DNA Base Pairs and the Benzene Dimer Studied by Self-Interaction Corrected Density-Functional Theory

2007 ◽  
Vol 111 (1) ◽  
pp. 105-112 ◽  
Author(s):  
Yves A. Mantz ◽  
Francesco Luigi Gervasio ◽  
Teodoro Laino ◽  
Michele Parrinello
Keyword(s):  
Density Functional Theory ◽  
Radical Cation ◽  
Density Functional ◽  
Base Pairs ◽  
Functional Theory ◽  
Charge Localization ◽  
Dna Base ◽  
Dna Base Pairs ◽  
Benzene Dimer

B-DNA model systems in non-terran bio-solvents: implications for structure, stability and replication

2017 ◽  
Vol 19 (26) ◽  
pp. 16969-16978 ◽  
Author(s):  
Trevor A. Hamlin ◽  
Jordi Poater ◽  
Célia Fonseca Guerra ◽  
F. Matthias Bickelhaupt
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Model Systems ◽  
Structure Stability ◽  
Implicit Solvation ◽  
Base Pairs ◽  
Functional Theory ◽  
Dna Base ◽  
Dna Base Pairs

We have computationally analyzed a comprehensive series of Watson–Crick and mismatched B-DNA base pairs, in the gas phase and in several solvents, including toluene, chloroform, ammonia, methanol and water, using dispersion-corrected density functional theory and implicit solvation.

The influence of substituents and the environment on the NMR shielding constants of supramolecular complexes based on A–T and A–U base pairs

2017 ◽  
Vol 19 (21) ◽  
pp. 13496-13502 ◽  
Author(s):  
Abril C. Castro ◽  
Marcel Swart ◽  
Célia Fonseca Guerra
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Supramolecular Complexes ◽  
Base Pairs ◽  
Functional Theory ◽  
Shielding Constants ◽  
Influence Of Substituents

In the present study, we have theoretically analyzed supramolecular complexes based on the Watson–Crick A–T and A–U base pairs using dispersion-corrected density functional theory (DFT).

DFT/TDDFT STUDY ON DNA-BINDING AND SPECTRAL PROPERTIES OF "LIGHT SWITCH" COMPLEX [Ru(phen)2 (taptp)]2+ IN AQUEOUS SOLUTION

2008 ◽  
Vol 07 (06) ◽  
pp. 1147-1158 ◽  
Author(s):  
JUN LI ◽  
LIAN-CAI XU ◽  
SI-YAN LIAO ◽  
KANG-CHENG ZHENG ◽  
LIANG-NIAN JI
Keyword(s):  
Aqueous Solution ◽  
Dna Binding ◽  
Solvent Effect ◽  
Spectral Properties ◽  
Density Functional ◽  
Frontier Molecular Orbital ◽  
Base Pairs ◽  
Dna Base ◽  
Dna Base Pairs ◽  
Planar Area

The theoretical studies on the electronic structure, DNA-binding, and absorption-spectral properties of "light switch" complex [ Ru ( phen )2( taptp )]2+ (phen = 1,10-phenanthroline; taptp = 4,5,9,18-tetraazaphenanthreno-[9,10-b]triphenylene) in aqueous solution have been carried out using density functional theory (DFT) and time-dependent DFT (TDDFT) methods. The results show the following: (i) The solvent effect makes all the frontier molecular orbital energies of complex to increase to a certain extent; however, the energies (ε LUMO + x) of some frontier unoccupied molecular orbitals (MOs) in aqueous solution are still negative and rather lower than those of the energies (ε HOMO - x) of some frontier-occupied MOs of DNA-base pairs, and thus the complex in aqueous solution is still an excellent electron-acceptor in its DNA-binding. (ii) The solvent effect further shows that simply increasing the conjugative planar area of intercalative ligand may be ineffective on the improvement of DNA-binding of the resulting complex because of going along with the increase in the LUMO (and LUMO + x) energy. It is the reason why the DNA-binding affinity of "light switch" complex [ Ru ( phen )2( taptp )]2+ is not better than that of the well-known complex [ Ru ( phen )2( dppz )]2+ yet. (iii) The three main experimental bands (~450 nm, ~360 nm, and ~290 nm) of the studied complex in aqueous solution were further well calculated, simulated, and explained by the TDDFT computations.

Sign in / Sign up

Export Citation Format

Share Document