2 papers
cond-mat.stat-mech2020
Arbitrarily accurate representation of atomistic dynamics via Markov Renewal Processes
Animesh Agarwal, Sandrasegaram Gnanakaran, Nicholas Hengartner +2
Atomistic simulations with methods such as molecular dynamics are extremely powerful tools to understand nanoscale dynamical behavior. The resulting trajectories, by the virtue of…
physics.chem-ph2019
Computing Long Timescale Biomolecular Dynamics using Quasi-Stationary Distribution Kinetic Monte Carlo (QSD-KMC)
Animesh Agarwal, Nicolas W. Hengartner, S. Gnanakaran +1
It is a challenge to obtain an accurate model of the state-to-state dynamics of a complex biological system from molecular dynamics (MD) simulations. In recent years, Markov State…