In this paper, the study of the properties of L-leucine crystal is carried out using the density functional theory with PBE exchange-correlation functional with consideration of the van der Waals forces according to the Grimme scheme in option D3 (BJ). The calculations are based on the linear combination method of atomic orbitals and performed using the CRYSTAL’17 software package. The structural and electronic properties of L-leucine crystal under pressure are investigated, and the equation of state for the pressure ranges from 0 to 4 GPa is obtained. The constructed equation of state shows that anomalies are observed due to changes in the unit cell parameter a directed across the layers of molecules, as well as due to the angle p. It has been suggested that a possible complication of the structure of L-shaped amino acid molecules by functional groups is associated with the bulk modulus B0 and its first derivative B1. Using the calculated compressibility modulus as an example, it is shown that the highest compressibility is observed along the c axis, which directed along the orientation of the molecules in the unit cell of the L-leucine crystal. The observed compressibility is four and five times higher than the compressibility in L-alanine and L-threonine, respectively. An analysis of the dependence of electronic properties on pressure, such as the effective charges of functional groups, the band gap, and the location of the peaks of the density of states, demonstrates that the above properties do not undergo noticeable changes in the pressure range from 0 to 4 GPa.
The article analyzes the structure of morbidity in the region and identifies the main directions for artificial intelligence implementation in Russia. In order to identify the attitude of clinical physicians towards the artificial intelligence products, the authors performed a sociological survey. To develop the artificial intelligence in the Kemerovo Region it is necessary to use artificial intelligence products and build competence centers for implementing these products in regional healthcare. The main ways of development are strategic programs; creative teams within scientific and educational centers; introduction of automated workplaces for doctors. The authors’ proposals can improve the accuracy of diagnosis, simplify the treatment of patients with various diseases, and rise the healthcare of the Kemerovo region – Kuzbass to a new level.
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