Infopaket

Molecular modeling and design of pharmacological drugs

Вибіркова дисципліна для ОП

Second

2021/2022

2 Semester

4

PR2. Use libraries, information databases, Internet resources to search for the necessary information. PR4. Solve complex problems in the field of biology, generate and evaluate ideas. PR14. Adhere to the norms of academic integrity in the study and conduct of scientific activities, know the basic legal norms for the protection of intellectual property. PR18. Model objects and processes in living organisms and their components using mathematical methods and information technology. PR19. Solve scientific-theoretical, research and applied problems of biology by appropriate methods. PR23. Apply modern physical and physico-chemical methods in biological research, as well as methods of working with modern information and communication systems.

Full-time form

1. Successful mastering of courses in higher mathematics, general physics and chemistry, "Fundamentals of Information Technology", "Biophysics", "Radiobiology", "Molecular Biology", "Biochemistry", "Biotechnology" bachelor's degree. 2. Be able to independently apply knowledge of mathematics, chemistry and physics, biophysics, radiobiology and molecular biology, biochemistry and biotechnology, use a computer, work with scientific and methodological literature.

"Molecular modeling and design of pharmacological drugs" is an integrated science that emerged at the intersection of chemical, physical, biological and medical sciences. Its task is to use a set of fundamental knowledge and computer technology aimed at creating new pharmacological drugs with specific biological activity. "Molecular modeling and design of pharmacological drugs" is one of those important disciplines that currently determines scientific and technological progress. Its rapid development is associated with solving the global problem of mankind - improving health.

1. Medicinal Chemistry: A molecular and Biochemical approach. Third Edition by Thomas Nogrady and Donald F. Weaver. Oxford University Press, New York. 2005, 649 pp. 2. Structural databases of bioobjects: 3D: PDB (www.rcsb.org/pdb/home/home.do) and 2D: http: //its2.bioapps.biozentrum.uni-wuerzburg.de/; http://www.uniprot.org/). 3. Chemical databases: ChemAxon. 4. Calculation software packages: MD: Amber Tools, Gromacs, NAMD - Scalable Molecular Dynamics (www.ks.uiuc.edu/Research/namd/) and MDock: AutoDock (http://autodock.scripps.edu/), Dock , Flo +, https://en.wikipedia.org/wiki/Docking_(molecular). 5. Software: MATLAB, Mathematics, Simulink, COMSOL Multiphysics and Maestro Schrödinger (https://www.schrodinger.com/maestro).

Lecture, laboratory work, independent work

Semester assessment: 1. Modular control work 1 - PH 1.1; 1.2. - 30 points / 15 points 2. Modular control work 2 - PH 1.3; 1.4 - 30 points / 15 points 3. Reports on laboratory work - RN 2.1-2.3; 3.1 - 30 points / 15 points 4. Intermediate testing - PH1.1-1.4; 4.1 - 10 points / 5 points Final assessment: in the form of a credit

Ukrainian