UE Molecular modelling

Diplômes intégrant cet élément pédagogique :


The goal of this teaching unit is to give the students an overview of the different theoretical methods used to model and simulate molecular systems. Students will acquire the basic knowledge needed to understand the essentials of theoretical chemistry and interact with specialists. The theories of classical-based methods (force fields, molecular dynamics, docking) and of quantal-based ones (Hartree-Fock, post-HF, DFT) are presented. Systems that can be studied and the different results that can be computed using the different methods are also presented. The lectures are completed with some computer labs during which students can apprehend how a computation is carried out.

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Langue(s) : Anglais