TY - GEN

T1 - SPIN NATURE OF ADENOSINETRIPHOSPHATE CLEAVAGE

AU - Tulub, Alexander A.

PY - 2015

Y1 - 2015

N2 - Adenosinetriphosphate (ATP) is a storage and carrier of energy in cells. Cells need the energy to conduct various biochemical reactions. The energy release occurs through the ATP cleavage to adenosinediphosphate (ADP) or adenosinemonophosphate (AMP) in presence of Mg2+. The degree of cleavage, ADP or AMP, is strongly regulated by the amount of energy required for the further reaction to initiate. A single ATP molecule in cell reveals 3,600 cleavage-restoration cycles (the restoration assumes attaching back the released phosphate groups over the cleavage). Such a speedy recycling of ATP assumes a new insight into the mechanism of how the ATP cleavage works. The current study shows the results of DFT:B3LYP computations, including the hyperfine and spin-orbit coupling, performed on the Mg2+-ATP4- system. The Mg chelates the oxygens of the terminus phosphate group of ATP. Unlike the previous computations with the analogous system, we revealed a crossing between the singlet (S) potential energy surface (PES) and t

AB - Adenosinetriphosphate (ATP) is a storage and carrier of energy in cells. Cells need the energy to conduct various biochemical reactions. The energy release occurs through the ATP cleavage to adenosinediphosphate (ADP) or adenosinemonophosphate (AMP) in presence of Mg2+. The degree of cleavage, ADP or AMP, is strongly regulated by the amount of energy required for the further reaction to initiate. A single ATP molecule in cell reveals 3,600 cleavage-restoration cycles (the restoration assumes attaching back the released phosphate groups over the cleavage). Such a speedy recycling of ATP assumes a new insight into the mechanism of how the ATP cleavage works. The current study shows the results of DFT:B3LYP computations, including the hyperfine and spin-orbit coupling, performed on the Mg2+-ATP4- system. The Mg chelates the oxygens of the terminus phosphate group of ATP. Unlike the previous computations with the analogous system, we revealed a crossing between the singlet (S) potential energy surface (PES) and t

M3 - статья в сборнике материалов конференции

BT - 3rd Annual International Conference on Physics, 20-23 July 2015, Athens, Greece

PB - Athens Institute for Education and Research

ER -