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physics.bio-ph2024
An Information Bottleneck Approach for Markov Model Construction
Dedi Wang, Yunrui Qiu, Eric Beyerle +2
Markov state models (MSMs) are valuable for studying dynamics of protein conformational changes via statistical analysis of molecular dynamics (MD) simulations. In MSMs, the comple…
physics.bio-ph2021★ 6 cited
Identifying the leading dynamics of ubiquitin: a comparison between the tICA and the LE4PD slow fluctuations in amino acids' position
Eric Beyerle, Marina Guenza
Molecular Dynamics (MD) simulations of proteins implicitly contain the information connecting the atomistic molecular structure and proteins' biologically relevant motion, where la…