Computational methods based on molecular mechanics, statistical mechanics and informatics are introduced with the focus on molecular systems. The methodologies include force fields, molecular dynamics and Monte Carlo simulations, energy minimizations and conformational analysis, solvation models periodic systems.

• Contextualize and define the discipline of Molecular Modelling.
• Define the foundations and theoretical calculations in molecular mechanics.
• Understand and apply the methods of optimization of molecular models: minimization and molecular dynamics.