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Computer development of medicines

ВК.2.02

Вибіркова дисципліна для ОП

Second

2023/2024

3 Semester

3

The student must know the Hartree-Fock theory; basic quantum chemical problems; consideration of electronic correlation; calculation of physical, chemical and other characteristics at the molecular level; semi-empirical methods; molecular dynamics and docking; basic physico-chemical and biophysical properties of various types of structured and unstructured water; structure, quantum mechanical and electrodynamic properties of clathrate models of water and the principles of its use for transporting molecules and nanomedicines in the body; peculiarities of the influence of water on the remote and direct interaction of atoms, ions and biomolecules, as well as the processes of cell division and DNA replication; methods of genetic engineering and principles and systems of controlled external influence on DNA mutation; factors and methods of influencing the water environment on the effectiveness of selective biomembranes.

Distance form

The student must know: the basics of molecular physics, quantum mechanics, electrodynamics, statistical physics and mathematical disciplines within the scope of undergraduate programs in applied physics. The student must be able to: solve problems in quantum mechanics, electrodynamics and molecular physics and apply the appropriate mathematical apparatus

The basics of quantum-mechanical, semi-classical and classical methods of modeling the electronic structure and geometry of ensembles of simple molecules such as water molecules, complex molecules, the application of these methods for the development of medicinal products and other molecular modeling problems are provided.

1. A. Szabo, N. S. Ostlund Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory. Dover Publications, 1996, 465 pp. 2. K. Burk. The ABC of DFT. http://dft.rutgers.edu/kieron/beta cit. 01.05.2008 3. H. Bruus, K. Flensberg Many-body Quantum Theory In Condensed Matter Physics. - Oxford Univ Pr. – 2004, 435 pp. 4. В.І.Висоцький: Квантова механіка та її використання в прикладній фізиці. Підручник.- Видавництво Київського національного університету ім.Т.Г.Шевченка, Київ - 2008, 366 с. 5. V.I.Vysotskii, I.V.Smirnov, A.A.Kornilova. Introduction to the Biophysics of Activated Water - Universal Publishiers, Roca Raton, Florida, USA - 2005, 160 p. 6. V.I.Vysotskii, A.A.Kornilova, I.V.Smirnov. Applied biophysics of activated water (the physical properties, biological effects and medical applications of MRET activated water) - World Scientific Publishing - 2009, 317 p.

Lectures

The academic semester has two substantive modules. After each module, written modular control tests are conducted. Mandatory for admission to the exam is writing a modular test with a score of not less than 20 points. Final assessment is in the form of an exam. The form of the exam is written with 3 questions, questions are evaluated up to 14 points. In total, you can get from 0 to 40 points for the exam. A condition for achieving a positive grade for a discipline is obtaining at least 60 points. The condition for admission to the exam is that the student receives a total of at least 40 points per semester

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