Ensembler: A Simple Package for Fast Prototyping and Teaching Molecular Simulations
dc.contributor.author
Ries, Benjamin
dc.contributor.author
Linker, Stephanie M.
dc.contributor.author
Hahn, David F.
dc.contributor.author
König, Gerhard
dc.contributor.author
Riniker, Sereina
dc.date.accessioned
2021-03-30T08:38:36Z
dc.date.available
2021-03-28T21:52:45Z
dc.date.available
2021-03-30T08:38:36Z
dc.date.issued
2021-02-22
dc.identifier.issn
1549-9596
dc.identifier.issn
0095-2338
dc.identifier.issn
1520-5142
dc.identifier.other
10.1021/acs.jcim.0c01283
en_US
dc.identifier.uri
http://hdl.handle.net/20.500.11850/476673
dc.description.abstract
Ensembler is a Python package that enables method prototyping using 1D and 2D model systems and allows deepening of the understanding of different molecular dynamics (MD) methods, starting from basic techniques to enhanced sampling and free-energy approaches. The ease of installing and using the package increases shareability, comparability, and reproducibility of scientific code developments. Here, we describe the implementation and usage of the package and provide an application example for free-energy calculation. The code of Ensembler is freely available on GitHub at https://github.com/rinikerlab/Ensembler.
en_US
dc.language.iso
en
en_US
dc.publisher
American Chemical Society
en_US
dc.title
Ensembler: A Simple Package for Fast Prototyping and Teaching Molecular Simulations
en_US
dc.type
Journal Article
dc.date.published
2021-01-29
ethz.journal.title
Journal of Chemical Information and Modeling
ethz.journal.volume
61
en_US
ethz.journal.issue
2
en_US
ethz.journal.abbreviated
J. Chem. Inf. Model.
ethz.pages.start
560
en_US
ethz.pages.end
564
en_US
ethz.grant
Passive Membrane-Permeability Prediction for Peptides and Peptidomimetics Using Computational Methods
en_US
ethz.identifier.wos
ethz.identifier.scopus
ethz.publication.place
Washington, DC
en_US
ethz.publication.status
published
en_US
ethz.leitzahl
ETH Zürich::00002 - ETH Zürich::00012 - Lehre und Forschung::00007 - Departemente::02020 - Dep. Chemie und Angewandte Biowiss. / Dep. of Chemistry and Applied Biosc.::02543 - Inst. f. Molekulare Physikalische Wiss. / Institute of Molecular Physical Science::09458 - Riniker, Sereina Z. / Riniker, Sereina Z.
ethz.leitzahl.certified
ETH Zürich::00002 - ETH Zürich::00012 - Lehre und Forschung::00007 - Departemente::02020 - Dep. Chemie und Angewandte Biowiss. / Dep. of Chemistry and Applied Biosc.::02543 - Inst. f. Molekulare Physikalische Wiss. / Institute of Molecular Physical Science::09458 - Riniker, Sereina Z. / Riniker, Sereina Z.
ethz.grant.agreementno
178762
ethz.grant.fundername
SNF
ethz.grant.funderDoi
10.13039/501100001711
ethz.grant.program
Projekte MINT
ethz.relation.isSourceOf
10.3929/ethz-b-000541613
ethz.date.deposited
2021-03-28T21:53:00Z
ethz.source
SCOPUS
ethz.eth
yes
en_US
ethz.availability
Metadata only
en_US
ethz.rosetta.installDate
2021-03-30T08:38:44Z
ethz.rosetta.lastUpdated
2024-02-02T13:25:20Z
ethz.rosetta.versionExported
true
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