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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1998
User Contributions:
Comment about this article or add new information about this topic:
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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
User Contributions:
Comment about this article or add new information about this topic:
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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2003
User Contributions:
Comment about this article or add new information about this topic:
- Abstracts: Physiochemical investigation of lightfast AgCl and AgBr nanoparticles synthesized by a novel solid- solid reaction
- Abstracts: Theoretical treatment of scan time dependent optical bands of single molecule embedded in polymer or glass. Free volume concept in application to folding kinectics of random heteropolymers
- Abstracts: Theoretical investigations of structural properties and isomerization mechanism of weakly bound silicon monocation binary carbonyl and isocarbonyl complexes
- Abstracts: The potential distribution at the semiconductor/solution interface. Synthesis of ZnO nanoparticles in 2-propanol by reaction with water
- Abstracts: Hydroxylamine electrochemistry at low-index single-crystal platinum electrodes in acidic media. A new method for fast preparation of highly surface-enhanced Raman scattering (SERS) active silver colloids at room temperature by reduction of silver nitrate with hydroxylamine hydrochloride