Molecular Modelling and Computational Medicinal Chemistry

Beskrivning

The course gives an introduction to molecular modeling and computational medicinal chemistry, aimed at chemists active in synthesis with no previous computational experience. The first two weeks of the course is organized as an intensive part with morning lectures/seminars and afternoon computer exercises most of the days. In the second part the students will work on a personal project assignment estimated to require two full weeks.

Inlärningsmål

After completing the course the students should be able to:
- discuss chemical problems in terms of molecular modeling.
- evaluate various computational approaches.
- perform basic modeling tasks.
- select diverse as well as focused datasets based on physicochemical descriptors.
- dock molecules to a protein and understand the basics in molecular recognition.

Innehåll

The course will cover the basics of molecular modeling, including both quantum chemistry and molecular mechanics. Furthermore, the course gives an introduction to computational methods and strategies that are used in medicinal chemistry research. The course includes components such as geometry optimization, conformational analysis, structure- and ligand-based design, principal component analysis, and design of experiments.

Examination

A passing grade requires participation in all computer exercises and a passed project report.

Litteratur

Christopher J. Cramer, "Essentials of Computational Chemistry. Theories and Models", Wiley.

Course compendium.

Articles.

Lärare

Christian Sköld, Uppsala University
Per-Ola Norrby, AstraZeneca

Kontakt

Christian Sköld
christian.skold@orgfarm.uu.se
+46-18-471-4394

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