Title

Code UE

Credits

Statistical mechanics for complex chemical and biochemical systems

CHIMM1C24S1

4 ECTS

Level : M1
Semester : S1
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. Timedependent statistical mechanics: time correlation functions, diffusion, chemical kinetics, linear and nonlinear vibrational spectroscopy, energy transfer
3. Stochastic processes: Langevin equation, Brownian motion, friction, FokkerPlanck equation, mean firstpassage time
4. Dynamics of quantum systems: quantum timedependent 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