Learning objectives
The course aims at providing theoretical elements and practical principles on the application of modelling concepts and computational technologies to the design of biotechnological drugs. In particular, attention will be devoted to the application of molecular modelling to the study of biological macromolecules, considered in both their aspects of targets and agents of drug action, and of exogenous compounds interacting with them. The course includes practical sessions in the computer room on design and analysis of biotechnological drugs.
Prerequisites
Basic notions of organic chemistry, medicinal chemistry and informatics.
Course unit content
Foundamentals of molecular modelling. <br />
Calculation of potential energy of biological macromolecules by molecular mechanics. <br />
Conformational analysis and geometry optimization by energy minimization. <br />
Molecular dynamics: simulation methods and application to the study of biotechnological drugs. <br />
Construction and analysis of three-dimensional models of proteins. <br />
Structure-based drug design. <br />
Molecular interactions between biological macromolecules, and with drugs; molecular docking. <br />
Role of biotechnological techniques in the design and discovery of new drugs. <br />
Case studies on structure-activity relationships for biotechnological drugs, illustrated during the practical sessions in the computer room, using professional molecular modelling software.
Full programme
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Bibliography
1) Höltje H.-D., Sippl W., Rognan D., Folkers G. Molecular modeling - Basic principles and applications. Second Edition. Wiley-VCH, 2003. <br />
2) Leach A. R. Molecular modelling - Principles and applications. Second Edition. Prentice Hall, 2001. <br />
3) Crommelin D.J.A., Sindelar R.D., Meibohm B. Pharmaceutical Biotechnology: Fundamentals and Applications, Third Edition. Informa Healthcare, 2008.
Teaching methods
The end of course oral exam will cover all the topics of the course. The student has to demonstrate that he/she has understood the basic concepts of each topic.
Assessment methods and criteria
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Other information
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