The course aims to prepare the student to use and develop computational and simulative techniques for the study of chemical and biological systems aimed at the design of new biological molecules with potential pharmacological activities such as bio-drugs (antibodies, small synthetic proteins) and nanostructured systems. In general, the aim of the course is to prepare the student to tackle problems at the interface with biology by providing the necessary foundations to understand complex chemical-biological processes at the atomic level and to use this knowledge for the design and planning of new active molecules. The main questions in this context concern the study of the structure and folding processes of proteins, the visualization of biomolecules and systems, the prediction and analysis of the interactions of biological molecules. the study and prediction of the reactivity and function of enzymes. Particular attention will be paid to the use of new methods of machine learning and artificial intelligence.
Course Prerequisites
The student of this course is required to have a good knowledge of organic chemistry (with particular reference to the structure and reactivity of the main functional groups), basic knowledge of elementary concepts of physical chemistry (with particular reference to the basic principles of thermodynamics and kinetics) and knowledge of the basic aspects of the structures and classes of biological molecules. Knowledge of programming languages or programming skills are NOT required.
Teaching Methods
Frontal lessons conducted through PowerPoint presentations and in-depth analysis using the blackboard.
Assessment Methods
Oral exam. The exam will cover the different topics covered during the course and will aim to assess the knowledge acquired and the ability to critically evaluate/develop a computational and design process in bioorganic chemistry.
Texts
Lecture notes and materials provided by the teacher.
Contents
The course will cover the following topics: - Introduction to the computational study of complex chemical and biochemical systems. - Protein structure and fundamental aspects of molecular recognition processes in chemical-biological systems. - Molecular Dynamics: study of the correlations between structure, movement and activity in molecules at various scales. - Study of the interaction between biological molecules: calculation of the interaction energy. - Study, analysis and prediction of protein-protein interactions. - Machine learning methods in chemistry and biological chemistry. - Design and planning of new biological macromolecules and enzymes of pharmacological interest. - Nanomolecular design: engineering of biomolecules and nanoscale structures such as proteins, liposomes and biomimetic architectures for the development of functional nanomaterials. - Notes on structural vaccinology and design of new active molecules in immunology.
