A Data-Driven Dimensionality Reduction Approach to Compare and Classify Lipid Force Fields

[Image: see text] Molecular dynamics simulations of all-atom and coarse-grained lipid bilayer models are increasingly used to obtain useful insights for understanding the structural dynamics of these assemblies. In this context, one crucial point concerns the comparison of the performance and accura...

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Julkaisussa:J Phys Chem B
Päätekijät: Capelli, Riccardo, Gardin, Andrea, Empereur-mot, Charly, Doni, Giovanni, Pavan, Giovanni M.
Aineistotyyppi: Artigo
Kieli:Inglês
Julkaistu: American Chemical Society 2021
Linkit:https://ncbi.nlm.nih.gov/pmc/articles/PMC8311647/
https://ncbi.nlm.nih.gov/pubmed/34254518
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpcb.1c02503
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