Free energy simulations of uncatalyzed DNA replication fidelity: Structure and stability of T.G and dTTP.G terminal DNA mismatches flanked by a single dangling nucleotide

Article Abstract:

A reference system for DNA replication fidelity was studied by free energy perturbation (FEP) and liner interaction energy (LIE) methods. The studied system included a hydrated duplex DNA with the 5'CG dangling end of the templating strand and [dCTP.sup.4+].[Mg.sup.2+] or [dTTP.sup.4-].[Mg.sup.2+] inserted opposite the dangling G to form a correct or incorrect base pair, respectively.

Magnesium Compounds, DNA replication

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Periodic DFT study of the structrual and electronic properties of bulk CoAl2O4 spinel

Article Abstract:

The structural and electronic properties of CoAl2O4 spinel are investigated by means of quantum chemical computational tools. The effects of the cation distributions on geometrical variations of electronic and magnetic properties of CoAl2O4 can be interpreted as dominated by the local behavior of Co(super 2+) at octahedral sites.

Cobalt Compounds, Analysis, Density functionals, Density functional theory, Quantum chemistry, Structure, Atomic properties

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