Explores Car-Parrinello molecular dynamics, a unified approach combining molecular dynamics and density-functional theory for simulating various systems, with a focus on historical background, technical details, and challenges in atomistic simulations.
Covers the basics of molecular dynamics simulations, ensemble properties, classical mechanics formulations, numerical integration, energy conservation, and constraint algorithms.
Covers theory and practical applications of protein folding simulations using molecular dynamics, focusing on solvent effects and analysis of folding dynamics.
Discusses the application of Monte Carlo methods in thermal radiation analysis, focusing on probability functions and numerical integration techniques.
