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(Person in charge : D. FLATTERS)
Dynamic analysis of targets I (2 ECTS)
Person in charge: D. FLATTERS
Program :
Understand the theoretical concepts governing molecular modeling techniques (force field, minimization, molecular dynamics)
- Semi-empirical force field and molecular mechanics: description of the basic forces (Harmonic and torsional potentials, electrostatic interactions, van der Waals interactions)
- Optimization of molecular geometry (energy minimization)
- Molecular Dynamics (MD) Simulation and Trajectory Analysis (algorithm & conformational property calculations)
Each theme will be approached in a theoretical way in CM and in a practical way in TP (modeling of a biomolecule in water with the GROMACS software)
Targeted competences :
Model a basic molecular system (a biomolecule in water). Know how to apply these notions to biomolecules (peptides, proteins, etc.)
Critical reading of a publication using molecular modeling. Be able to do an internship in a laboratory using molecular dynamics.
Dynamic analysis of targets II (2 ECTS)
Understand the theoretical concepts governing molecular modeling techniques (force field, minimization, molecular dynamics)
- Semi-empirical force field and molecular mechanics: description of the basic forces (Harmonic and torsional potentials, electrostatic interactions, van der Waals interactions)
- Optimization of molecular geometry (energy minimization)
- Molecular Dynamics (MD) Simulation and Trajectory Analysis (algorithm & conformational property calculations)
Each theme will be approached in a theoretical way in CM and in a practical way in TP (modeling of a biomolecule in water with the GROMACS software)
Targeted competences :
Model a basic molecular system (a biomolecule in water). Know how to apply these notions to biomolecules (peptides, proteins, etc.)
Critical reading of a publication using molecular modeling. Be able to do an internship in a laboratory using molecular dynamics.
Dynamic analysis of targets II (2 ECTS)
Person in charge: G. MOROY
Program :
Know how to select the appropriate bioinformatics tools to study the flexibility of a protein.
Study of the flexibility of proteins.
Analysis of molecular dynamics simulation results.
Targeted competences :
To know how to apply the knowledge acquired for the study of protein dynamics to the modeling of a therapeutic target.
Know how to select the appropriate bioinformatics tools to study the flexibility of a protein.
Study of the flexibility of proteins.
Analysis of molecular dynamics simulation results.
Targeted competences :
To know how to apply the knowledge acquired for the study of protein dynamics to the modeling of a therapeutic target.