Transferable Coarse Graining via Contrastive Learning of Graph Neural Networks

Coarse-grained (CG) force fields are essential for molecular dynamics simulations of biomolecules, striking a balance between computational efficiency and biological realism. These simulations employ simplified models grouping atoms into interaction sites, enabling the study of complex biomolecular...

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Detalles Bibliográficos
Autores principales: Airas, Justin, Ding, Xinqiang, Zhang, Bin
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Cold Spring Harbor Laboratory 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10515757/
https://www.ncbi.nlm.nih.gov/pubmed/37745447
http://dx.doi.org/10.1101/2023.09.08.556923

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10515757/
https://www.ncbi.nlm.nih.gov/pubmed/37745447
http://dx.doi.org/10.1101/2023.09.08.556923

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