Objectives of Programme's Learning Outcomes

• Have acquired professional skills in relation to the objective defining the degree.
• Specialise in at least one sub-domain of chemistry.
• Learn about scientific research and the world of research.
• In the field of chemistry, possess highly specialised and integrated knowledge and a wide range of skills adding to those covered in the Bachelor's programme in chemistry.
• Help lead and complete a major development project, individually or in teams, related to chemistry.
• Mobilise, articulate and promote the knowledge and skills acquired.
• Assess the degree of complexity of the project and take into account the objectives, allocated resources and constraints that characterise it.
• Demonstrate independence and their ability to work alone or in teams.
• Manage research, development and innovation within chemistry and/or its applications.
• Understand unprecedented problems in chemistry.
• Mobilise their knowledge effectively, identify their limits, conduct methodical research and critically analyse scientifically valid information.
• Possibly propose innovative solutions to targeted problems, which also requires attentiveness and mutual respect, as well as argue and establish constructive debates.
• Communicate clearly in the scientific domain.
• Communicate, both orally and in writing, their findings, original proposals, knowledge and underlying principles, in a clear, structured and justified manner.
• Adapt their communication to a variety of audiences.
• Develop and integrate a high degree of autonomy.
• Aquire new knowledge independently.
• Pursue further training and develop new skills independently.
• Develop and integrate a high degree of autonomy to evolve in new contexts.
• Apply high quality scientific methodology.
• Critically reflect on the impact of chemistry in general and projects to which they particularly contribute.
• Demonstrate thoroughness, independence, creativity, intellectual honesty, and ethical values.

Learning Outcomes of UE

To apply molecular modelling techniques based on classical mechanics.
To understand and predict the molecular structure and the supramolecular assembly of (bio) molecules.
To determine structural and thermodynamical properties from molecular dynamics simulations.

UE Content: description and pedagogical relevance

Force fields: mathematical expression of the potential energy surface of a system.
Molecular mechanics and dynamics: calculation techniques allowing to explore the potential energy surface to generate molecular conformations and organizations that are representative of the reality.
Limits and validation of these molecular simulation techniques.
Application to single molecules, multicomponent systems (supramolecular assemblies, phase separation, complexes), molecules in different environment (gas, solutions, solids, films and surfaces), biological systems (DNA, proteins), with en emphasis on drug design.
Analysis of properties derived from the molecular organization and its temporal evolution (structural and thermodynamical properties).

Prior Experience

Not applicable