Explores sampling the canonical ensemble, temperature fluctuations, extended Lagrangian, and Maxwell-Boltzmann distribution in molecular dynamics simulations.
Explores the evolution of biomolecular simulations, emphasizing accurate models, increased sampling, and the transformative role of simulations in predicting experimental outcomes.
Explores Generalized Langevin Equations and their computational implications in molecular dynamics simulations, emphasizing the impact of noise details on particle trajectories.
Explores explicit stabilised Runge-Kutta methods and their application to Bayesian inverse problems, covering optimization, sampling, and numerical experiments.
Explores the Non-equilibrium GLE sampling method for atomistic modeling and discusses S-like thermostats, quantum thermostat, anharmonic systems, and zero-point energy leakage.
