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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...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Elsevier
2022
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| Materias: | |
| 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 |