1. Introduction to quantum theory: Schrödinger equation and its approximations, valence bond theory, wave function.
2. Computational methods of quantum and theoretical chemistry: ab initio approaches, semiempirical methods, empirical force fields, molecular dynamics, homology modeling; commonly used programs in the computational chemistry.
3. Computational experiments and simulations: classical and ab initio molecular dynamics, Monte Carlo, calculations of statistical and thermodynamics values.
4. Intra and intermolecular interactions in biomolecules.
5. Nucleic acids: structure and dynamics of nitrogenous bases and base pairs, simulations of large fragments (oligomers) of nucleic acids.
6. Proteins: structure and dynamics of amino acids, dominant effects during the process of protein folding, geometrical parameters of polypeptide chain, peptides, docking, combinatorial chemistry, QSAR methods.
7.UNIX operating system, basic commands, work with text editors.
8. Applications of quantum chemical programs (GAUSSIAN, TURBOMOLE), programs for empirical calculations (molecular mechanics and dynamics (AMBER, GROMACS, CHARMM).
9.Computer graphics: building of the molecule, vizualization of the results obtained by computational experiments.
10. Structural databases in chemistry and biology: Retrieving of structures, statistical methods, data sorting and handling.
Content of practicals:
1.UNIX operating system, basic commands, work with text editors.
2. Applications of quantum chemical programs (GAUSSIAN, TURBOMOLE), programs
3.Computer graphics: building of the molecule, vizualization of the results obtained by computational experiments.
4. MD , docking an QSAR and other simulations of biopolymers
