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Additional Info

• Module Title: Computer modelling and simulations of biomolecules
• ECTS credits: 6
• Semester: 3
• University: University of L'Aquila
• Lecturer 1: Leonardo Guidoni
• Topics: Introduction to molecular modelling.Molecular interactions and force fields.Energy minimization algorithms.From classical mechanics to statistical mechanics.Ensembles. Newtonian dynamics and integration algorithms.The Liouville theorem.Verlet algorithms by Liouville propagator.Simulations in the NVT ensamble.Periodic systems. Multiple time steps.Long range interactions. andEwald sums.Static and dynamical properties.Stochastic integration and Monte Carlo Methods.Practical exercises with a molecular dynamics program on linux platforms.
• Objectives:

  The aim of the course is to introduce the students to the theories and the techniques for atomistic simulations of molecular systems. At the end of the course the student will have basic concepts of the statistical mechanics and the mathematics necessary for molecular modelling as well as the tools to understand the connections between the techniques and the chemical and physical problems.

• Prerequisites: --
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