Theoretical investigation of adenine radicals generated in irradiated DNA components

Article Abstract:

Research was conducted to examine several hydrogenated, dehydrogenated and hydroxylated radicals formed upon irradiation of adenine using density functional theory (DFT). Possible hydrogenated, dehydrogenated and hydroxylated radicals were examined and the coupling constants were compared to those derived from detailed electron spin resonance and electron nuclear double resonance studies. The differences in the HFCCs of several protonated forms of the C2- and C8-hydrogenated radicals observed experimentally were well reproduced with DFT.

Irradiation, Electron paramagnetic resonance, Irradiation (Radiation exposure)

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Comparative assessment of theoretical methods for the determination of geometrical properties in biological zinc complexes

Article Abstract:

The comparison of the performance of the density functional theory (DFT) functionals B1B95, B3LYP, B97-2, BP6, and BPW91 with MP2 for geometry determination in biological mononuclear Zn complexes showed B3LYP as the best average performer, closely followed by MP2, while B1B95 was the least accurate method.

Biological research, Zinc in the body, Zinc (Nutrient), Biology, Experimental

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Pyruvate formate lyase: A new perspective

Article Abstract:

The enzymatic conversion of pyruvate into formate by the radical enzyme pyruvate lyase was studied using density functional theory with the hybrid B3LYP functional. The C418 thiyl radical added pyruvate from which the formyl radical was detached via a quasi-planar transition state.

Chemistry, Physical and theoretical, Physical chemistry, Chemical properties, Lyases, Pyruvates

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