Shapespyer Documentation
This is the (updated) documentation for Shapespyer package (ver.0.2.6) which provides a Python API library and scripts for (1) automating generation of complex multicoponent soft-matter and biomolecular structures and (2) highly parallel simulation workflows to facilitate preparation and running atomistic and/or coarse-grain molecular simulations of the auot-generated molecular systems. The package also includes tools for post-simulation analyses.
Authors
- Valeria Losasso (ORCID: https://orcid.org/0000-0003-1417-7993)
- John Purton
- James Doutch
- Ales Kutsepau
- Mariam Demir
- Andrey Brukhno (ORCID: https://orcid.org/0009-0001-0472-9611)
- Tim Snow (ORCID: https://orcid.org/0000-0001-7146-6885)
- Saul Beck
- Michael Seaton (ORCID: https://orcid.org/0000-0002-4708-573X)
Institutions
- Diamond Light Source (GB)
- UK Research and Innovation (GB)
- ESI - Post Graduate Institute of Medical Science and Research (IN)
- ISIS Neutron and Muon Source
Publication Details
- Journal
- Zenodo (CERN European Organization for Nuclear Research)
- Published
- 2026-05-11
- DOI
- https://doi.org/10.5281/zenodo.20123428
- Primary Topic
- Protein Structure and Dynamics
- Type
- article
- Field-Weighted Citation Impact
- 0.00