Condensed Matter


Using the Quantum Chemistry for Genesis of a Nano Biomembrane with a Combination of the Elements Be, Li, Se, Si, C and H

Authors: Ricardo Gobato, Alireza Heidari, Abhijit Mitra

Preliminary bibliographic studies did not reveal any works with characteristics studied here. With this arrangement of atoms and employees with such goals. Going beyond with imagination using quantum chemistry in calculations to obtain probable one new bio-inorganic molecule, to the Genesis of a biomembrane with a combination of the elements Be, Li, Se, Si, C and H. After calculation a bio-inorganic seed molecule from the previous combination, it led to the search for a molecule that could carry the structure of a membrane. From a simple molecular dynamics, through classical calculations, the structure of the molecule was stabilized. An advanced study of quantum chemistry using ab initio, HF (Hartree-Fock) method in various basis is applied and the expectation of the stabilization of the Genesis of this bio-inorganic was promising. The calculations made so far admit a seed molecule at this stage of the quantum calculations of the arrangement of the elements we have chosen, obtaining a highly reactive molecule with the shape polar-apolar-polar. Calculations obtained in the ab initio RHF method, on the set of basis used, indicate that the simulated molecule,C_13H_20BeLi_2SeSi, is acceptable by quantum chemistry. Its structure has polarity at its ends, having the characteristic polar-apolar-polar. Even using a simple base set the polar-apolar-polar characteristic is predominant. The set of basis used that have the best compatible, more precise results are CC-pVTZ and 6-311G(3df,3pd). In the CC-pVTZ base set, the charge density in relation to 6-311G (3df, 3pd) is 50% lower. The structure of the bio-inorganic seed molecule for a biomembrane genesis that challenge the current concepts of a protective mantle structure of a cell such as biomenbrane to date is promising, challenging. Leaving to the biochemists their experimental synthesis.

Comments: 15 Pages. DOI: 10.13140/RG.2.2.22315.75047

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Submission history

[v1] 2018-07-05 18:16:38

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