Density functional calculations of ATP systems. 1. Crystalline ATP hydrates and related molecules

Article Abstract:

Analysis of the dipole moments of individual adenosine 5'-triphosphate (ATP) monomers and their dimers shows that the crystal comprises blocks of opposing dipoles. Density functional methods are applied to molecular systems related to ATP, with the aim of providing benchmarks for their application in biological reactions.

Monomers, Dimer acids

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Density functional calculations of ATP systems. 2. ATP hydrolysis at the active site of Actin

Article Abstract:

The hydrolysis of adenosine 5'-triphosphate (ATP) at the active site of actin is studied using density functional calculations. The active site is approximated by the reactive triphosphate tail of ATP complexed with [Mg.sup.2+], the surrounding water molecules, and the nearest actin residues.

Analysis, Water, Hydrolysis

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ATP hydrolysis in water- a density functional study

Article Abstract:

Adenosine 5'-triphosphate (ATP) plays the role of energy carrier in a cellular metabolism. It gives a way to convert energy from one biochemical process to the other.

All Other Basic Inorganic Chemical Manufacturing, Phosphorus & Compounds, Cell metabolism, Phosphorus compounds

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