Neutral radical molecules ordered in self-assembled monolayer systems for quantum information processing

Tamulis, Arvydas; Tsifrinovich, V. I.; Tretiak, Sergei; Berman, G. P.

doi:10.1016/j.cplett.2007.01.007

Cited by 18 publications

(16 citation statements)

References 18 publications

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“…Molecular electronics and spintronics logical devices which regulate photosynthesis and self-assemble to mobile computing structures, have been quantum mechanically designed. They can selectively capture and transport nuclear, chemical and microbial pollutants (Tamulis et al 2003(Tamulis et al , 2007Tamuliene et al 2004;Rinkevicius et al 2006;Tamulis 2008a, b). Another variety of device will regulate the photosynthesis and growth of artificial minimal living cells under conditions of external magnetic fields, while also providing a perspective for success in the synthesis of new forms of artificial living organisms (Tamulis et al , 2008Tamulis 2007a, b, 2008;Tamulis 2008a, b, c).…”

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confidence: 96%

The Emergence and Evolution of Life in a “Fatty Acid World” Based on Quantum Mechanics

Tamulis

Grigalavicius

2010

Orig Life Evol Biosph

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Quantum mechanical based electron correlation interactions among molecules are the source of the weak hydrogen and Van der Waals bonds that are critical to the self-assembly of artificial fatty acid micelles. Life on Earth or elsewhere could have emerged in the form of self-reproducing photoactive fatty acid micelles, which gradually evolved into nucleotide-containing micelles due to the enhanced ability of nucleotide-coupled sensitizer molecules to absorb visible light. Comparison of the calculated absorption spectra of micelles with and without nucleotides confirmed this idea and supports the idea of the emergence and evolution of nucleotides in minimal cells of a so-called Fatty Acid World. Furthermore, the nucleotide-caused wavelength shift and broadening of the absorption pattern potentially gives these molecules an additional valuable role, other than a purely genetic one in the early stages of the development of life. From the information theory point of view, the nucleotide sequences in such micelles carry positional information providing better electron transport along the nucleotide-sensitizer chain and, in addition, providing complimentary copies of that information for the next generation. Nucleotide sequences, which in the first period of evolution of fatty acid molecules were useful just for better absorbance of the light in the longer wavelength region, later in the PNA or RNA World, took on the role of genetic information storage.

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confidence: 96%

The Emergence and Evolution of Life in a “Fatty Acid World” Based on Quantum Mechanics

Tamulis

Grigalavicius

2010

Orig Life Evol Biosph

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“…W-7405-ENG-36 and used neutral radical molecules for quantum information processing. [8][9][10][11][12] The aims of this paper are: (i) to design structural and optical properties of the complex molecular photosynthetic system of artificial minimal cell using time dependent density functional theory that has proven to have reasonable agreement with existing experiments at LANL and SDU; * Author to whom correspondence should be addressed.…”

Section: Introductionmentioning

confidence: 99%

Molecular Spintronics Control of Photosynthesis in Artificial Cell

Tamulis¹,

Grigalavicius²

2013

Jnl of Comp & Theo Nano

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Quantum density functional theory studied photosynthetic system consists of photoelectron donor neutral radical molecule (5-(4-(1-hydroxyethyl)phenyl)pentanoic acid (1), a precursor of fatty acid (pFA, 2-oxo-2-phenylethyl ester) molecule and water molecules. The system include an explicitly simulated aqueous environment consisting of some 155 atoms and is up to about 2.3 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 this system. Polar water molecules 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 molecule (1) to the pFA. Electron spin density transfer rates in the intense absorption states were calculated and visualized in neutral radicals supramolecule (1). The metabolism involves magnetically controlled photoexcitation of an electron in these neutral radical supramolecule which possess stable or oriented spin. The main quantum mechanical research result of this paper is that the non-conventional system which were proposed include the use of molecular spintronics logic gate to control growth and division of artificial living cell. The excited electron is used to cleave a waste organic molecule resulting in the formation of the desired product.

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“…In order to test the radical, cationic, and anionic forms of the system's stability [48,49], we have calculated the barrier energies as well as BSSE values in transitions and rotation of BNB at specific distances and rotational angles and also in each case the structural stability as well as conductivity of the system through calculating the highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) band gap. In addition, analysis of the total atomic charges, electron spin density, and isotropic fermi coupling constants provided valuable information on the interaction characteristics.…”

Section: Introductionmentioning

confidence: 99%

Quantum investigation of non-bonded interaction between the B15N15 ring and BH2NBH2 (radical, cation, anion) systems: a nano molecularmotor

Monajjemi

2011

Struct Chem

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The electromagnetic non-bonded interactions of BH 2 NBH 2 molecule inside the B 15 N 15 ring has been investigated with B3LYP method using EPR-II and EPR-III basis sets. Optimized structures, relative stability, and hyperfine spectroscopic parameters, such as total atomic charges, spin densities, electrical potential, and isotropic Fermi coupling constants of radical, cationic, and anionic forms of BH 2 NBH 2 in different loops and bonds have been calculated. The spectral properties have been contributed to explain the characteristics of hyperfine electronic structure. The calculation for the B 15 N 15 -BH 2 NBH 2 system and then for adenine-thymine base pairs coupled with BH 2 NBH 2 molecule inside the B 15 N 15 ring (A-BNB-T) have been done and three quantized rotational frequencies for transitions among cationic, radical, and anionic have been calculated, too. All observed frequencies appeared in the IR rotational region. So, this system can be used for the measurement of rotational spectra related to electrical voltage differences existing in macromolecules such as proteins and DNA and membrane. Extensive calculations have been carried out on the radical, anionic, and cationic forms of BH 2 NBH 2 to obtain data and it has been observed that the radial coordinate of the dipole moment vector (r) as well as the voltage differences (DV) and relative energies (DE) exhibited Gaussian distribution. We have obtained a relationship between dipole moments and the voltage differences and energies of system.

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Neutral radical molecules ordered in self-assembled monolayer systems for quantum information processing

Cited by 18 publications

References 18 publications

The Emergence and Evolution of Life in a “Fatty Acid World” Based on Quantum Mechanics

The Emergence and Evolution of Life in a “Fatty Acid World” Based on Quantum Mechanics

Molecular Spintronics Control of Photosynthesis in Artificial Cell

Quantum investigation of non-bonded interaction between the B15N15 ring and BH2NBH2 (radical, cation, anion) systems: a nano molecularmotor

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