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Dynamical reweighting methods for Markov models

S. Kieninger, L. Donati, B.G. Keller – 2020

Conformational dynamics is essential to biomolecular processes. Markov State Models (MSMs) are widely used to elucidate dynamic properties of molecular systems from unbiased Molecular Dynamics (MD). However, the implementation of reweighting schemes for MSMs to analyze biased simulations is still at an early stage of development. Several dynamical reweighing approaches have been proposed, which can be classified as approaches based on (i) Kramers rate theory, (ii) rescaling of the probability density flux, (iii) reweighting by formulating a likelihood function, (iv) path reweighting. We present the state-of-the-art and discuss the methodological differences of these methods, their limitations and recent applications.

Title
Dynamical reweighting methods for Markov models
Author
S. Kieninger, L. Donati, B.G. Keller
Date
2020
Identifier
doi.org/10.1016/j.sbi.2019.12.018
Citation
Curr. Opin. Struct. Biol. 61, (2020), 124 -131
Type
Text