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Abstract

Quantum mechanical density functional theory methods with nonlocal gradient electron correlation interactions are used to investigate various self-assembled photosynthetic centers of active fatty acid micelles [1-3]. The micelle systems studied in this paper are based on a photoelectron donor neutral radical molecules (5-(4-(1-hydroxyethyl)phenyl)pentanoic acid (1) or 5-(2,8-dimethyl-1,3-dioxo-2,3-dihydro-1H-phenalen-5-yl) pentanoic acid (2)), a precursor of fatty acid (pFA, 2-oxo-2- phenylethyl ester) molecule and water molecules. The systems include an explicitly simulated aqueous environment consisting of some 306 or 366 atoms and are up to about 2.3 or 2.6 nm in diameter. The quantum mechanical based electron correlation interactions are the source of the weak hydrogen and Van der Waals chemical bonds that are critical to the behavior of these systems. These were accounted for by including Grimme dispersion correction during the geometry optimization process. Polar solvent molecules such as water increase the strength of these bonds and thus play a central role in the self assembly and functioning of the systems studied. The distances between the separated neutral radical, precursor of the fatty acid, and water molecules are comparable to Van der Waals and hydrogen bonding radii. As a result, these nonlinear quantum interactions compress the overall molecular system resulting in a smaller gap between the HOMO and LUMO electron energy levels that in turn allows enhanced tunneling of photoexcited electrons from the sensitizer molecules (1) or (2) to the pFA. The quantum mechanical processes of self-assembly of neutral radicals molecules (1) or (2) with pFA in real water molecules environment were performed in the moving format with indication of hydrogen bonds formation. The quantum mechanical process of selfassembly of neutral radicals molecules (1) or (2) with pFA in an environment with individual water molecules was performed in a movie format. Therein, the formation of hydrogen bonds is signalled using specific sounds. Spin density transfer rates in the intense absorption states were calculated and visualized in neutral radicals supramolecules (1) or (2). The metabolism involves magnetically controlled photoexcitation of an electron in these neutral radical supramolecules which possess stable α or β oriented spin. The main quantum mechanical research result of this paper is that the nonconventional systems which were proposed include the use of molecular spintronics logic gates to control growth and division of artificial living cells. The excited electron is used to cleave a waste organic molecule resulting in the formation of the desired product. In the future, this process might be applied for the destruction of the tumor cancer cells or to yield building blocks in artificial cells.

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