Quantum Mechanical Modeling of Self-Reproducible Living PNA Chip Immersed in the Lipid Bilayer Vesicle Controlled by Quantum Computing Logic Gates

In order to better understand the origin of life and the production of artificial living organisms and programmable nano-biorobots we used ab initio quantum mechanical (QM) Hartree-Fock (HF), density functional theory (DFT), QM semiempirical PM3 [1, 2} and molecular dynamics (MD) NAMD, GROMACS and CHARMM simulations [3-5] to investigate various bioorganic systems of artificial minimal living organisms based on peptide nucleic acid (PNA), photo-sensitizer, lipid precursor and SH anion molecules [6]. Quantum modeling of nano-structures self-assembly in PNA based minimal living organisms were performed using our developed software for building PNA double helix [7] and additionally our implemented code in quantum chemical program packages for the calculations of extended DFT [8-10] for accurate descriptions of hydrogen bonding and Van der Waals interactions. Our originally developed codes for electron charge and spin density tunneling calculations and visualization in electronic and magnetic excited states we used for quantum mechanical search of new light harvesting sensitizers in artificial living organisms and for quantum modeling of molecular electronics and spintronics logical elements in PNA based minimal living organisms [11, 12].