Methods of computational chemistry 0600-S3-DSC-MCO
The main aim of the course is to acquaint the students with he basic terminology of computational chemistry and the presentation of the organic chemistry issues that can be solved with molecular modeling techniques. This course is a vademecum of the available tools (molecular mechanics and dynamics, ab initio methods, ligand docking, chemoinformatics), their advantages and disadvantages and applicability limitations. The topics of the sessions will be: application of the computational techniques in organic chemistry and drug design, the nature of the intermolecular interactions in the enzyme active sites, the ways of modeling of the ligands in the biomolecules, the dependencies of the activity and properties of the system from its structure. Part of the course devoted to the chemoinformatics will deal with the QSPR, QSAR methods. Moreover, CoMFA and CoMSA analysis will be presented. The theoretical content will be supplemented by the general considerations on the nature of the investigated processes and reactions. Additonally, the drug design strategies based on the protein-ligand docking will be presented.
Course coordinators
Learning outcomes
After the course the student can formulate the computational problem and select the adequate computational tools for its solution. He can apply the computational chemistry tools for abating the experimental work, projecting new chemical compounds of the given characteristics and predicting activity on the basis of the molecular structrure.
Assessment criteria
The 80% attendance is obligatory. The students perform the research project chosen on the basis of their own scientific interests and they present it in the form of the written report.
Bibliography
1. John McMurry, Chemia organiczna, Wyd. Naukowe PWN 2007
2. Robert T. Morrison, Robert N. Boyd, Chemia organiczna, Wyd. Naukowe PWN 2009
3. R. B. Silverman, Chemia organiczna w projektowaniu leków, WNT 2004
4. Robert M. Silverstein, Francis X. Webster, David J. Kiemle, Spektroskopowe metody identyfikacji związków organicznych, Wyd. Naukowe PWN 2007
5. Daniel Lednicer, Strategies for Organic Drug Synthesis and Design, Wiley 2009
6. E. J. Corey, Barbara Czakó, László Kürti, Molecules and Medicine, Wiley 2007
7. Steven M. Bachrach, Computational Organic Chemistry, Wiley-Interscience 2007
8. T. W. Graham Solomons, Craig B. Fryhle, Organic Chemistry, Wiley 2007
9. A. Hinchliffe, Molecular Modelling for Beginners, Wiley 2008
10. F. Jensen, Introduction to Computational Chemistry, Wiley 2006
11. D. Young, Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems, Wiley-Interscience 2001
12. Jure Zupan, Johann Gasteiger, Neural networks in chemistry and drug design, Wiley 1999
Additional information
Additional information (registration calendar, class conductors, localization and schedules of classes), might be available in the USOSweb system: