Module #1 Introduction to Molecular Dynamics Overview of molecular dynamics, its importance, and applications in various fields
Module #2 Classical Mechanics and Statistical Mechanics Review of classical mechanics and statistical mechanics principles, including equations of motion and thermodynamic ensembles
Module #3 Molecular Dynamics Simulation Methods Introduction to molecular dynamics simulation methods, including Cartesian and Lagrangian coordinates
Module #4 Force Fields and Potential Energy Surfaces Introduction to force fields and potential energy surfaces, including functional forms and parameterization
Module #5 Simulation Algorithms Overview of simulation algorithms, including Verlet, Velocity Verlet, and leap-frog methods
Module #6 Boundary Conditions and Periodic Systems Discussion of boundary conditions and periodic systems in molecular dynamics simulations
Module #7 Thermostats and Barostats Introduction to thermostats and barostats, including Nose-Hoover and Berendsen methods
Module #8 Equilibration and Production Runs Discussion of equilibration and production runs in molecular dynamics simulations
Module #9 Analysis of Simulation Data Introduction to analysis of simulation data, including structural, thermodynamic, and dynamic properties
Module #10 Visualization of Simulation Data Introduction to visualization of simulation data using visualization tools and programming languages
Module #11 Basics of Quantum Mechanics and Electronic Structure Review of quantum mechanics and electronic structure principles, including Schrödinger equation and Hartree-Fock method
Module #12 Density Functional Theory (DFT) Introduction to density functional theory (DFT), including functional forms and approximations
Module #13 Hybrid Quantum-Classical Methods Discussion of hybrid quantum-classical methods, including QM/MM and FEP methods
Module #14 Molecular Dynamics in Materials Science Applications of molecular dynamics in materials science, including metals, semiconductors, and polymers
Module #15 Molecular Dynamics in Biophysics and Biochemistry Applications of molecular dynamics in biophysics and biochemistry, including protein-ligand interactions and enzymatic reactions
Module #16 Molecular Dynamics in Chemical Engineering Applications of molecular dynamics in chemical engineering, including catalysis and separations
Module #17 Advanced Topics in Molecular Dynamics Discussion of advanced topics in molecular dynamics, including enhanced sampling methods and machine learning applications
Module #18 High-Performance Computing in Molecular Dynamics Introduction to high-performance computing in molecular dynamics, including parallelization and GPU acceleration
Module #19 Molecular Dynamics Software Packages Overview of popular molecular dynamics software packages, including GROMACS, AMBER, and LAMMPS
Module #20 Case Studies in Molecular Dynamics Case studies of molecular dynamics simulations in various fields, including materials science, biophysics, and chemical engineering
Module #21 Error Analysis and Validation Discussion of error analysis and validation methods in molecular dynamics simulations
Module #22 Advanced Simulation Techniques Discussion of advanced simulation techniques, including umbrella sampling, free energy perturbation, and metadynamics
Module #23 Coarse-Graining and Multiscale Modeling Introduction to coarse-graining and multiscale modeling techniques in molecular dynamics
Module #24 Machine Learning in Molecular Dynamics Introduction to machine learning applications in molecular dynamics, including force field development and property prediction
Module #25 Course Wrap-Up & Conclusion Planning next steps in Molecular Dynamics and Simulations career
