Computational Biology and Drug Design

COURSE OBJECTIVES

Basic knowledge of chemistry Basic knowledge of biology and pharmacology Good knowledge of structure-based drug design Good knowledge of molecular simulations in pharmacology (drug/molecular target interaction)

COURSE DESCRIPTION

The course provides knowledge to deal with calculations of biological interest. Principles of biology and chemistry are delivered together with a deep understanding of the methods used to compute chemico/physical properties of molecules such as organic and peptidic ligands, proteins and nucleic acids. Standard and advanced computational techniques are described in details and many applications illustrated. Molecular dynamics, free-energy calculations are some examples. Great attention is dedicated to the application of these methods in drug design through rational approaches and more automated protocols.

LEARNING METHODS

Teaching method: Frontal lectures + tutorial sessions

EXAMINATION INFORMATION
The course will be evaluated through assignments and a final project

REFERENCES

• Slides and notes from the course

Suggested (not mandatory) books

• Molecular Modeling: Principles and Applications Author: Adrew R. Leach
• Understanding Molecular Simulation: From Algorithms to Applications (second edition) Authors: Daan Frankel and Berend Smit