Polyply; a python suite for facilitating simulations of macromolecules and nanomaterials

Molecular dynamics simulations play an increasingly important role in the rational design of (nano)-materials and in the study of biomacromolecules. However, generating input files and realistic starting coordinates for these simulations is a major bottleneck, especially for high throughput protocol...

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Detalles Bibliográficos
Autores principales: Grünewald, Fabian, Alessandri, Riccardo, Kroon, Peter C., Monticelli, Luca, Souza, Paulo C. T., Marrink, Siewert J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8748707/
https://www.ncbi.nlm.nih.gov/pubmed/35013176
http://dx.doi.org/10.1038/s41467-021-27627-4

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8748707/
https://www.ncbi.nlm.nih.gov/pubmed/35013176
http://dx.doi.org/10.1038/s41467-021-27627-4

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