57 citations · 305 across the 10 of their papers we have counts for
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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.comp-ph2019★ 40 cited
Molecular dynamics of open systems: construction of a mean-field particle reservoir
Luigi Delle Site, Christian Krekeler, John Whittaker +3
The simulation of open molecular systems requires explicit or implicit reservoirs of energy and particles. Whereas full atomistic resolution is desired in the region of interest, t…