Importance of molecular dynamics equilibrium protocol on protein-lipid interaction near channel pore

Multiscale molecular dynamics simulations using Martini coarse-grained (CG) and all-atom (AA) force fields are commonly used in membrane protein studies. In particular, reverse mapping an equilibrated CG model to an AA model offers an efficient way for preparing large membrane protein systems with c...

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Detalles Bibliográficos
Autores principales: Jiang, Wenjuan, Lacroix, Jerome, Luo, Yun Lyna
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2022
Materias:
Report
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9680783/
https://www.ncbi.nlm.nih.gov/pubmed/36425669
http://dx.doi.org/10.1016/j.bpr.2022.100080

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9680783/
https://www.ncbi.nlm.nih.gov/pubmed/36425669
http://dx.doi.org/10.1016/j.bpr.2022.100080

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