New JCP paper on adaptive seeding

Hot off the press is our new paper on adaptive seeding in Journal of Chemical Physics. Congrats, Hongbin!

Hongbin Wan and Vincent A. Voelz. Adaptive Markov state model estimation using short reseeding trajectories. J. Chem. Phys. 152, 024103 (2020); https://doi.org/10.1063/1.5142457

ABSTRACT

In the last decade, advances in molecular dynamics (MD) and Markov State Model (MSM) methodologies have made possible accurate and efficient estimation of kinetic rates and reactive pathways for complex biomolecular dynamics occurring on slow time scales. A promising approach to enhanced sampling of MSMs is to use “adaptive” methods, in which new MD trajectories are “seeded” preferentially from previously identified states. Here, we investigate the performance of various MSM estimators applied to reseeding trajectory data, for both a simple 1D free energy landscape and mini-protein folding MSMs of WW domain and NTL9(1–39). Our results reveal the practical challenges of reseeding simulations and suggest a simple way to reweight seeding trajectory data to better estimate both thermodynamic and kinetic quantities.

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