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    • The geometry of two three four and five acetylcholine

    2024-03-28

    The geometry of two, three, four and five APY29 neutral radical ACh molecule complexes with various electronic configurations, i.e. with various multiplicities equal to 1, 2 and 4 (for ACh trimer) were determined using DFT with the unrestricted B97d/SVP potential/basis set in Gaussian09 program package (see Fig. 2, Fig. 3). We can see in the Fig. 2, Fig. 3 that ACh molecules in all investigates complexes and in all investigates spintronic states (in various multiplicities) are self-assembled to the similar complexes with parallel ACh molecules. Therefore we stopped our investigations calculating complex of five ACh molecules with multiplicity equal to two in the present paper. It was found that in all cases the minimal energy is when ACh molecular complex in water self-organizes to the regular array of ACh molecules due to Van der Waals forces and quantum dipole-dipole couplings where ACh molecules are situated almost parallel, see for example, pentamer of ACh molecules with multiplicity equal to two in Fig. 3. As we can see in the Fig. 2, Fig. 3 the localized electron spin densities in ACh molecular complexes possessing 2, 3, 4 and 5 ACh molecules might be associated with 2, 3, 4 and 5 quantum information bits because the electronic spin densities on these ACh molecular arrays are localized on separate ACh molecules. We can state from the analysis of the Fig. 3: The man-made liquid state quantum information processing devices possible to build using regular arrays of spins in ACh molecular complexes computing by using non-uniform magnetic field or by using proper g-tensor of attached molecules to ACh complexes as it have been done in previous research, see Ref. [9], [12].
    Conclusions These spin arrays could potentially be controlled by the application of a non-uniform external magnetic field, i.e., would allow the selective excitation of every spin inside the ACh molecular complexes. The proper sequence of resonant electromagnetic pulses would then drive all the spin groups into the 3-spin entangled state. These ACh arrays might be controlled by using proper g-tensor of attached molecules to ACh complexes as it have been done in previous research, see Ref. [8], [11]. We can expect that enlargement of ACh molecular complexes should allow to proceed with large amount of regular spin arrays, i.e., we can scale amount of quantum information bits in such a ACh molecular complexes.
    Acknowledgements K. Zborowski this research had carried out with the equipment founded by the European Regional Development in the framework of the Polish Innovation Economy Operational Program (contract no. POIG.02.01.22.01.00-12-023/08).
    Introduction Natural horseradish peroxidase (HRP) is an important heme-containing enzyme that has been studied for more than a century (Filizola and Loew, 2000). In biological processes, peroxidases act as catalysts and are capable of promoting the oxidation of a substrate by the decomposition of oxides or peroxides with high efficiency, such as H2O2 (Rodríguez-López et al., 2001). HRP continues to attract considerable attention from researchers across a variety of disciplines because of its widespread practical and commercial applications (Veitch, 2004). However, HRP is a protein that also suffers from several serious disadvantages, such as instability and easy loss of catalytic activity in harsh environments as well as high cost and time-consuming preparation and purification procedures (Feng et al., 2012, Rodríguez-López et al., 2001). Thus, the synthesis and development of mimics of HRP to improve its catalytic performance are of great significance (Wei and Wang, 2013) and many researchers have made huge efforts to develop the enzyme mimics in recent years. Since the first peroxidase mimics based on Fe3O4 nanoparticles which was reported by Gao et al. (2007) a variety of nanomaterials, such as Pt nanoparticles (NPs) (He et al., 2014), Co3O4 NPs (Mu et al., 2012), carbon nanodots (Shi et al., 2011), CeO2 NPs (Asati et al., 2009), graphene oxides (Song et al., 2010b), single-walled carbon nanotubes (Song et al., 2010c), and their composites (Kim et al., 2011a, Kim et al., 2014a, Kim et al., 2014b), have been demonstrated to show peroxidase-mimicking activity. These peroxidase mimics are generally more stable than HRP and have tunable catalytic activities. Nevertheless, they usually exhibit a relatively low catalytic activity compared with HRP and laborious procedures are often required for their preparation and further surface functionalization (Qin et al., 2013). Therefore, the development of a new generation of peroxidase-mimicking nanomaterials obtainable by simple preparation procedures, with high catalytic activity as well as excellent stability, is still a hot topic.