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physics.data-an2020
Long-timescale predictions from short-trajectory data: A benchmark analysis of the trp-cage miniprotein
John Strahan, Adam Antoszewski, Chatipat Lorpaiboon +3
Elucidating physical mechanisms with statistical confidence from molecular dynamics simulations can be challenging owing to the many degrees of freedom that contribute to collectiv…
physics.data-an2018
Galerkin Approximation of Dynamical Quantities using Trajectory Data
Erik H. Thiede, Dimitrios Giannakis, Aaron R. Dinner +1
Understanding chemical mechanisms requires estimating dynamical statistics such as expected hitting times, reaction rates, and committors. Here, we present a general framework for…