|
Title |
Code UE |
Credits |
|
Statistical mechanics for complex chemical and biochemical systems |
CHIM-M1-C24-S1 |
4 ECTS |
Level : M1
Semester : S1
Coordinator : Damien Laage
Instructors: Damien Laage et Guillaume Stirnemann
Volume : 32 h
Presentation
This course is aimed at both experimentalists and theoreticians. Its main focus is the molecular description of the dynamics of complex chemical and biochemical systems. It will cover both fundamental theoretical concepts in statistical mechanics and numerical simulation methods. Their applications to a broad range of questions and systems will be discussed, ranging from chemical kinetics and diffusion to vibrational spectroscopy, biomolecular conformational dynamics and protein folding.
Prerequisites
This course requires a background in physical chemistry (L2/L3), statistical thermodynamics (L3) and chemical kinetics (L3).
Program
1. From classical mechanics to statistical mechanics: Lagrangian, Hamiltonian, Liouville equation, ensembles
2. Time-dependent statistical mechanics: time correlation functions, diffusion, chemical kinetics, linear and nonlinear vibrational spectroscopy, energy transfer
3. Stochastic processes: Langevin equation, Brownian motion, friction, Fokker-Planck equation, mean first-passage time
4. Dynamics of quantum systems: quantum time-dependent statistical mechanics, path integral
5. Numerical simulations: molecular dynamics, accelerated sampling, hybrid quantum/classical descriptions, free energy calculations, descriptions of nuclear quantum effects
Bibliography
Introduction to Modern Statistical Mechanics, D. Chandler, Oxford Univ. Press
Statistical Mechanics: Theory and Molecular Simulation, M. E. Tuckerman, Oxford Univ. Press
Nonequilibrium Statistical Mechanics, R. Zwanzig, Oxford Univ. Press