Applied Computational Chemistry
Code
7211
Academic unit
Faculdade de Ciências e Tecnologia
Department
Departamento de Química
Credits
6.0
Teacher in charge
António Gil de Oliveira Santos, João Montargil Aires de Sousa
Weekly hours
3
Total hours
50
Teaching language
Português
Objectives
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.
Prerequisites
Good knowledge of Organic and Physical Chemistry. Basic knowledge of Mathematics.
Subject matter
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.
Bibliography
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. Johnann Gasteiger and Thomas Engel, Wiley-VCH, 2003.
5. Handbook of Chemoinformatics, ed. Johnann Gasteiger, Wiley-VCH, 2003.
Teaching method
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.
Evaluation method
The students are evaluated during the classes (10%), which includes the discussion of several individual practical exercises resolved at home, and by three individual quizzes (90%). The third one is practical (25%), while the second and first are of theoretical character (65%).