Applied Computational Chemistry
Faculdade de Ciências e Tecnologia
Departamento de Química
Teacher in charge
João Montargil Aires de Sousa
The 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.
Molecular modelling: Computational molecular modelling as a tool in organic chemistry. Possibilities and limitations of different theoretical approaches and models. Theoretical approaches for the rationalization of chemical reactivity. Excited states. Accounting for solvent effects. Frequency calculations. Modelling of asymmetric systems. Behaviour and possibilities of known models.
Chemoinformatics: Structure-activity and structure-property relationships (QSAR and QSPR): prediction of logP, solubility, spectroscopic properties, reactivity and toxicity. Computer-assisted synthesis design. Computational methods in drug discovery: diversity analysis, selection of libraries, lead identification, virtual screening, structure-based design.
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.
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 of the performance during the classes (60%) and elaboration and discussion of a short seminar in the field of Computational Chemistry (40%).