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
5
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
Molecular modelling: 1. Computational molecular modelling as a tool in organic chemistry. Software for molecular edition and quantum calculation. 2. Most common theoretical approaches in the rationalization of chemical reactivity. 3. Calculation of structures in solvent, excited states and transition states. Frequency calculations and thermodynamic corrections. 4. Modelling of asymmetric systems.
Chemoinformatics: 5. Structure-activity and structure-property relationships (QSAR and QSPR). 6. Computer-assisted synthesis design. 7. Computational methods in drug discovery, namely docking.
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
THIS IS A SEMINAR COURSE.
Evaluation of the performance during the classes (60%) and elaboration and discussion of a seminar (in each of the two parts of the course) in the field of Computational Chemistry (40%).
According to the internal evaluation rules, both class and seminar grades cannot be improved by a second attempt in the same year.