Applied Computational Chemistry
Students shall be able to model complex organic systems and to understand their reactivity, with particular emphasis on asymmetric systems. Integration of knowledge with the subjects of organic chemistry and structural analysis. Training on common strategies for the establishment of structure-property relationships (QSAR). Acquisition of theoretical and practical skills on the use of computational tools for drug discovery and drug development.
António Gil de Oliveira Santos, João Montargil Aires de Sousa
Weekly - 3
Total - 50
Good knowledge of Organic and Physical Chemistry. Basic knowledge of Mathematics.
1. A Guide to Molecular Mechanisms and Quantum Chemical Calculations, Warren. J. Hehre, Wavefunction, Inc., 2003.
2. Molecular Modelling, Principles and Applications, Andrew R. Leach, 2nd Ed., Pearson, Prentice Hall, 2001.
3. Introduction to Computational Chemistry, Frank Jensen, John Wiley and Sons, 1999.
4. Chemoinformatics - A Textbook, eds. Johann Gasteiger and Thomas Engel, Wiley-VCH, 2003.
5. Handbook of Chemoinformatics, ed. Johann Gasteiger, Wiley-VCH, 2003.
6. Chemoinformatics: Basic Concepts and Methods, eds. Thomas Engel and Johann Gasteiger, Wiley-VCH, 2018.
7. Applied Chemoinformatics: Achievements and Future Opportunities, eds. Thomas Engel and Johann Gasteiger, Wiley-VCH, 2018.
Classes use modern multimedia techniques. Students have access to desktop computers with software for 3D modelling and visualization as well as to the computer clusters working in our Department.
The students are evaluated by two individual quizzes. The second includes theoretical and practical components with equal weights, while the first is of theoretical character.
1. Computational molecular modelling as a tool in organic chemistry.
2. Structure-activity and structure-property relationships (QSAR and QSPR).
3. Computer-assisted synthesis design.
4. Software for molecular edition. Molecular mechanics. Docking.
5. The role of Computational Chemistry in drug discovery.
6. Software for quantum calculation.
7. Most common theoretical approaches in the rationalization of chemical reactivity.
8. Calculation of structures in solvent, excited states and transition states. Frequency calculations and thermodynamic corrections.
9. Modelling of asymmetric systems.
Programs where the course is taught: