Explores the evolution of biomolecular simulations, emphasizing accurate models, increased sampling, and the transformative role of simulations in predicting experimental outcomes.
Covers theory and practical applications of protein folding simulations using molecular dynamics, focusing on solvent effects and analysis of folding dynamics.
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.
