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physics.chem-ph2019★ 5 cited
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…
physics.chem-ph2015★ 52 cited
Path Integral Molecular Dynamics within the Grand Canonical-like Adaptive Resolution Technique: Simulation of Liquid Water
Animesh Agarwal, Luigi Delle Site
Quantum effects due to the spatial delocalization of light atoms are treated in molecular simulation via the path integral technique. Among several methods, Path Integral (PI) Mole…