Computer modelling and simulations of biomolecules
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Additional Info
- ECTS credits: 6
- University: University of L'Aquila
- Semester: 3
- Lecturer 1: Leonardo Guidoni
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Objectives:
The objective of the present course is to establish the foundations of the mathematical modelling of biological macromolecules. Students will learn the basics of the molecular structures of the molecules of life such as DNA and proteins. They will be also introduced to the mathematical methods underlying the statistical mechanics, the modelling, and the computational strategies of computer simulations of biomolecules. A practical approach to the atomistic simulations will be done through computer tutorials and exercises.
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Topics:
Introduction to structural biology of proteins and nucleic acids. Molecular modelling of biomolecules. Introduction to Lagrangian and Hamiltonian mechanics. Statistical mechanics in the microcanonical and canonical ensembles. The basic algorithms of molecular dynamics simulations. Long
range interactions. Static and dynamical properties. Monte Carlo methods.
Practice of computer simulations of liquids and proteins using free software in linux environment.