title: [Magnesium (Mg2+) cofactor in a triplet state reduces the proton of a coordinated water molecule to the hydrogen atom and pushes it out of the complex at a high speed].
abstract: Quantum chemistry methods [RHF/UHF + MP4(FULL), DFT:B3LYP] with the 6-311+ +G**(p,d) basis set were used to elucidate the properties of six coordinated Mg2+ complexes with water, glutamic acid and ATP/GTP in singlet (S) and triplet (T) states. In the triplet state, the magnesium complex concentrates its spin density on a coordinated water molecule (inner or outer coordination shell). Within the molecule, a redox reaction occurs, and one of the hydrogen atoms is pushed out of the complex at a speed of approximately 125 m/s. In water solution, the energy of the triplet state is higher than that of the singlet state. In a mixed environment composed of water, amino acids and ATP/GTR, the energy of the magnesium complex in the triplet state is lower than that in the singlet state by 1.5-2.0 kcal/mol. A little difference in T and S states allows the Mg(2+)-ATP/GTP complex to switch easily between two reaction mechanisms.
authors.affiliation: Research Institute of Physics, St. Petersburg State University, St. Petersburg, 199034 Russia.
authors.forename: A A
authors.initials: AA
authors.lastname: Tulub
mesh_terms: D000255:Adenosine Triphosphate / Q000737:chemistry; D006160:Guanosine Triphosphate / Q000737:chemistry; D006859:Hydrogen / Q000737:chemistry*; D007700:Kinetics; D008274:Magnesium / Q000737:chemistry*; D015394:Molecular Structure; D011522:Protons
chemical_list: D011522:Protons; D006859:Hydrogen; D006160:Guanosine Triphosphate; D000255:Adenosine Triphosphate; D008274:Magnesium