Molecular Simulation and Computational Chemistry University of Bordeaux
Computer simulation is an important tool for the study at amicroscopic level in such different systems as isolated molecules,liquids, solutions, polymers, solid state and biological molecule. Thegoal of this course is to provide an overview of the conceptsunderlying this scientific approach together with an understanding ofthe methods, capabilities, and limitations of molecular simulation.This course should allow any graduate students in chemistry to befamiliar with molecular simulation: (i) ability to understand studiesreported in the literature ; (ii) ability to discuss with specialistsin this field to develop such applications to their problems ; (iii)understand the limitations of commercial software and, if possible,how to develop their own tools.Moreover, this course will leave any student in chemistry with abetter understanding of the molecular basis of the physical andchemical properties of matter.
> First session: - Personal projects (presentation of a scientific article andprogramming) (30% weight of overall mark), - Final written exam (70% weight of overall mark). > Second session (in case of failure): - Written exam (70% weight of overall mark), - Recall of the first session intermediate evaluation (30% weight ofoverall mark).
This course consists of both theoretical lectures and practicalcomputer exercises.> Basic concepts: - Elementary classical statistical mechanics. Ensembles andfluctuations. - Molecular interactions. - Molecular mechanics. - Equilibrium molecular dynamics simulations. - Monte Carlo methods. - Calculations of properties.> Advanced methods: - Overview of various software applications. - Methods of energy minimization. - Free energy calculations. - Computer graphics visualization. - Elaborated interaction models (electrostatics and polarizability). - Ewald sum and reaction field methods for treating long-rangeelectrostatic interactions.The ability to use a powerful computational environment (computers,softwares, datahandling) is central in this field. The lectures willlink the standard molecular simulation methods together with theircorresponding algorithms. Experience in computer programing and ininformatic languages are not prerequisites for this course but wouldbe useful.
> Lectures, tutorials and practicals. > 154 hours: - 51 contact hours (28 lectures, 23 tutorials). - 100 hours self-study. - 3 hours written assessment exam.
Online Course Requirement
Duration: 12 weeksLanguage of instruction: EnglishMode of delivery: Face-to-face teaching: lectures, tutorials, practical work.
Site for Inquiry
Please inquire about the courses at the address below.
Contact person: Jean-Christophe Soetens email@example.com Corinne Jalibertcorinne.firstname.lastname@example.org