|
Lecturer:
|
|
|
|
Teaching Division:
|
|
Theoretical Chemistry and Crystallography Division
|
|
Course goals:
|
|
Designed for students who wish to acquire knowledge in molecular modeling as well as to learn the skills which are necessary to solve numerical and conceptual problems of chemical science.
|
|
Course description:
|
|
Customizing with informational systems supporting molecular modeling. Practical use of a freeware oriented on computer algebra and individual programming of numerical problems of molecular modeling. Writing individual codes for modeling proton transfer, hindered rotation of functional groups, 3-D molecular structure of small molecules and some of their molecular properties. Simulation of intermolecular interactions by means of the Monte Carlo method and the Molecular Dynamics method. Solving kinetic equations related to the enzyme activity. Using of professional software oriented on numerical calculation support of optimization problems in chemistry.
|
|
Required background:
|
|
Completed course of mathematics, physics and chemistry at the first and second years of Chemistry.
|
|
Form of assessment:
|
|
Test of knowledge graded at the 2-5 scale.
|
|
Remarks:
|
|
Recommended for Chemical Informatics and Modeling students
|
