1. Fundamentals of Biomolecular Structure and Dynamics
1.1. The three-dimensional structure of biomolecules
1.2. Databases: Protein Data Bank
1.3. Conformational Dynamics and flexibility of biomolecules
2. Fundamentals of Biocatalysis and Inhibition
2.1. Mechanism of action of enzymes
2.2. Kinetics of enzyme catalysis
2.3. Enzymatic inhibition
3. Fundamentals of Drug Design
3.1. Strategies and tactics in drug design. Principles of medicinal chemistry.
3.2. Drug-receptor interactions
4. Computational techniques for biomolecular design.
4.1. Molecular Mechanics: Force fields
4.2. Introduction to Molecular Dynamics
4.3. Enhanced-sampling techniques
4.4. Visualization of molecular dynamics trajectories.
4.5. Analysis of molecular dynamics trajectories
5. Computational techniques for drug design
5.1. Molecular Docking
5.2. Binding free-energy calculations
6. Computational techniques for enzyme design
6.1. Enzyme design protocols
6.2. Evaluation and ranking techniques