Information for foreign students


UNIWERSITY OF WARSAW

1 Pasteura Str., 02-093 Warsaw, Poland, phone: +48 (0)22 822 02 11

29


Subject

Molecular Modeling
in Organic Chemistry


No / course unit code


Semester

1M

Type of course

Computer Laboratory


Teaching hours
 per semester    per week

30      2

ECTS credits

2


Lecturer:

Dr. hab. Rafał Siciński
Room: 309     Phone extn.: 292     email: rasici@chem.uw.edu.pl

Teaching Division:

Organic Chemistry

Educational and
professional goals:

Familiarizing students with chosen molecular modeling programs and demonstrating applications of calculation methods in organic synthesis.

Course description:

Introduction to HyperChem and PCModel programs. Construction of three-dimensional models of organic molecules, optimalization of their geometries using molecular mechanics and different force fields as well as semi-empirical methods of quantum chemistry. Modeling of complex molecules, macromolecules and ionic compounds, their energy minimalization and calculation of the charge density. Conformational studies of small molecules with linear or cyclic structures. Search for a global minimum energy conformation of the molecule using molecular dynamics methods; molecular dynamics simulation of solvated systems. Computer simulation of IR, UV and NMR spectra.

Required background:


Organic Chemistry I, Organic Chemistry II (recommended).

Form of assessment:


In class tests including the use of molecular modeling programs.

Remarks:

-




Supervisor: Jadwiga Skupinska

Webmaster: Adam Myslinski