Building multiscale Markov state models by systematic mapping of temporal communities.

ABSTRACT:

Motivation

Biomolecules undergo dynamic transitions among metastable states to carry out their biological functions. Markov State Models (MSMs) effectively capture these metastable states and transitions at a defined temporal scale. However, biomolecular dynamics typically span multiple temporal scales, ranging from fast atomic vibrations to slower conformational changes and folding events.

Results

We introduce multiscale Markov State Models (mMSMs), which capture biomolecular dynamics across multiple temporal resolutions simultaneously via a hierarchy of MSMs, and mMSM-explore, an unsupervised algorithm for generating mMSMs through multiscale adaptive sampling with on-the-fly identification of temporally metastable states. We benchmark our method on a toy system with nested

SUBMITTER: Nitskansky N 

PROVIDER: S-EPMC12797069 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature