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Charged Small Molecule Binding to Membranes in MD Simulations Evaluated against NMR Experiments
[Image: see text] Interactions of charged molecules with biomembranes regulate many of their biological activities, but their binding affinities to lipid bilayers are difficult to measure experimentally and model theoretically. Classical molecular dynamics (MD) simulations have the potential to capt...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9483918/ https://www.ncbi.nlm.nih.gov/pubmed/36063117 http://dx.doi.org/10.1021/acs.jpcb.2c05024 |