MSMBuilder: Statistical models for biomolecular dynamics Journal Article


Authors: Harrigan, M. P.; Sultan, M. M.; Hernández, C. X.; Husic, B. E.; Eastman, P.; Schwantes, C. R.; Beauchamp, K. A.; McGibbon, R. T.; Pande, V. S.
Article Title: MSMBuilder: Statistical models for biomolecular dynamics
Abstract: MSMBuilder is a software package for building statistical models of high-dimensional time-series data. It is designed with a particular focus on the analysis of atomistic simulations of biomolecular dynamics such as protein folding and conformational change. MSMBuilder is named for its ability to construct Markov state models (MSMs), a class of models that has gained favor among computational biophysicists. In addition to both well-established and newer MSM methods, the package includes complementary algorithms for understanding time-series data such as hidden Markov models and time-structure based independent component analysis. MSMBuilder boasts an easy to use command-line interface, as well as clear and consistent abstractions through its Python application programming interface. MSMBuilder was developed with careful consideration for compatibility with the broader machine learning community by following the design of scikit-learn. The package is used primarily by practitioners of molecular dynamics, but is just as applicable to other computational or experimental time-series measurements. © 2017 Biophysical Society
Journal Title: Biophysical Journal
Volume: 112
Issue: 1
ISSN: 0006-3495
Publisher: Cell Press  
Date Published: 2017-01-10
Start Page: 10
End Page: 15
Language: English
DOI: 10.1016/j.bpj.2016.10.042
PROVIDER: scopus
PMCID: PMC5232355
PUBMED: 28076801
DOI/URL:
Notes: Article -- Export Date: 2 February 2017 -- Source: Scopus
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