Summarizes Generalized Gradient Approximations, Meta-GGAs, Hybrid functionals, First-Principles Molecular Dynamics, QM/MM simulations, and important features of Quantum Chemistry calculations.
Covers theory and practical applications of protein folding simulations using molecular dynamics, focusing on solvent effects and analysis of folding dynamics.
Covers the basics of molecular dynamics simulations, ensemble properties, classical mechanics formulations, numerical integration, energy conservation, and constraint algorithms.
