Information for foreign students


UNIWERSITY OF WARSAW

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

05


Subject

Theoretical Structure
of Biologically Important Molecules


No / course unit code


Semester

3M

Type of course

Lecture


Teaching hours
 per semester    per week

15      1

ECTS credits

1


Lecturer:

Prof. dr. hab. Andrzej Leś
Room: 535    Phone: 201      email: ales@chem.uw.edu.pl

Teaching Division:

Theoretical Chemistry and Crystallography Division

Educational and
professional goals:

Designed for students who wish to acquire knowledge in contemporary molecular modeling of 3-D structure and properties of molecules of biological interest.

Course description:

The concept of biologically active (bio)molecule: samples of theoretical studies on nucleic acid components, proteins, enzymes and biological membranes. Commonly used databases accessible via internet (RCSB, EMBL). Quantum mechanical modeling of medium-size molecules at the Hartree-Fock and post-Hartree-Fock level of theory. Molecular docking including the Fast Fourier Transform method. Modeling based on the Molecular Dynamics, Monte Carlo and hybrid quantum-classical method of Car-Parrinello. Structure-activity relationships (QSAR) for biologically and pharmacologically important systems. Structure recognition based on artificial intelligence methods.

Required background:


Mathematics, physics and chemistry (1st and 2nd year Chemistry).

Form of assessment:


Test

Remarks:

Recommended for Chemical Informatics and Modeling students




Supervisor: Jadwiga Skupinska

Webmaster: Adam Myslinski