Covers theory and practical applications of protein folding simulations using molecular dynamics, focusing on solvent effects and analysis of folding dynamics.
Explores cellular cytoskeleton components, including actin filaments and microtubules, and discusses solvent-free molecular dynamics and Monte Carlo simulations.
Explores the Non-equilibrium GLE sampling method for atomistic modeling and discusses S-like thermostats, quantum thermostat, anharmonic systems, and zero-point energy leakage.
Delves into the role of computational chemistry in enhancing Olefin Metathesis, emphasizing theory's predictive power and the Nobel Prize-winning contributions of Chauvin, Grubbs, and Schrock.
Explores Generalized Langevin Equations and their computational implications in molecular dynamics simulations, emphasizing the impact of noise details on particle trajectories.
