AIMD-Chig: Exploring the conformational space of a 166-atom protein Chignolin with ab initio molecular dynamics

Molecular dynamics (MD) simulations have revolutionized the modeling of biomolecular conformations and provided unprecedented insight into molecular interactions. Due to the prohibitive computational overheads of ab initio simulation for large biomolecules, dynamic modeling for proteins is generally...

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Detalles Bibliográficos
Autores principales: Wang, Tong, He, Xinheng, Li, Mingyu, Shao, Bin, Liu, Tie-Yan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2023
Materias:
Data Descriptor
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10444755/
https://www.ncbi.nlm.nih.gov/pubmed/37607915
http://dx.doi.org/10.1038/s41597-023-02465-9

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10444755/
https://www.ncbi.nlm.nih.gov/pubmed/37607915
http://dx.doi.org/10.1038/s41597-023-02465-9

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