N. D. Raghupati Rao

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Cytidine deaminase (CDA) is a zinc metalloenzyme that catalyzes the hydrolytic deamination of cytidine to uridine. Zebularine (ZEB) binds to CDA, and the binding process leads to a near-perfect transition-state analogue (TSA) inhibitor at the active site with an estimated K(i) value of 1.2 x 10(-)(12) M. The interaction of CDA with the TSA inhibitor has(More)
The Zr(4+) tetramer, [Zr(4)(OH)(8)(H(2)O)(16)](8+), is thought to be the major component of the Zr(4+) polymer system in aqueous solution, present as a dominant ionic cluster species compared to other Zr(4+) clusters under various experimental conditions. Despite widespread applications of zirconium, the structure and dynamics of the tetramer in aqueous(More)
The impact of both ecological and genetic factors on a micro-population of neem from alkaline-well-irrigated and neutral-dry regions influence the variability in the levels of the potent biopesticide azadirachtin-A that was extracted from their seed kernels. This tetranorterpeniod ranged from 0.83 to 2.2 mg g-1 seed as estimated by HPLC. The total(More)
Standard enthalpies of formation, ionization potentials, electron affinities, and band gaps of finite-length [5,5] armchair and [9,0] zigzag single-walled carbon nanotubes (SWNTs) capped with C(30) hemispheres obtained by halving the C(60) fullerene have been computed at the B3LYP/6-311G* level of theory. Properties of SWNTs are found to depend strongly on(More)
Despite widespread zirconium use ranging from nuclear technology to antiperspirants, important aspects of its solvation chemistry, such as the nature of small zirconium(IV) hydroxy cluster ions in aqueous solution, are not known due to the complexity of the zirconium aqueous chemistry. Using a combination of Car-Parrinello molecular dynamics simulations and(More)
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