|
Lecturer(s)
|
-
Kabeláč Martin, doc. Mgr. Ph.D.
-
Minofar Babak, Ing. Ph.D.
-
Řeha David, Mgr. Ph.D.
|
|
Course content
|
1.Introduction to quantum theory: Schrödinger equation and its approximations, valence bond theory, wave function. 2.Computational methods of quantum chemistry : ab initio approaches, semiempirical methodscommonly 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. Empirical force fields, molecular dynamics, homology modeling 6. Biopolymers -Nucleic acids and Proteins: structure and dynamics dominant effects during the process of protein folding, geometrical parameters of polypeptide chain, peptides, docking, combinatorial chemistry, QSAR methods. 7.Structural databases in chemistry and biology: Retrieving of structures, statistical methods, data sorting and handling.
|
|
Learning activities and teaching methods
|
Monologic (reading, lecture, briefing)
- Preparation for classes
- 30 hours per semester
- Preparation for exam
- 30 hours per semester
- Class attendance
- 50 hours per semester
|
|
Learning outcomes
|
To obtain a basic knowledge about methods used in theoretical chemistry, how to calculate the structures and properties of molecules with the stress on biopolymers.
basic orientation in quantum mechanics, theory of quantum chemical calcualtions and molecular modelling
|
|
Prerequisites
|
no extra requirements
|
|
Assessment methods and criteria
|
Oral examination
Students must correctly answer at least 50 % of test questions.
|
|
Recommended literature
|
-
LEACH A., Molecular Modelling: Principles and Applications, Pearson Education EMA, January 2001.
-
YOUNG D., Computational Chemistry, A Practical Guide for Applying Techniques to Real World Problems , John Wiley and Sons Ltd., England 2001.
|