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Computing membrane-AQP5-phosphatidylserine binding affinities with hybrid steered molecular dynamics approach
In order to elucidate how phosphatidylserine (PS6) interacts with AQP5 in a cell membrane, we develop a hybrid steered molecular dynamics (hSMD) method that involves (1) simultaneously steering two centers of mass of two selected segments of the ligand and (2) equilibrating the ligand-protein comple...
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| Publicado no: | Mol Membr Biol |
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| Autor principal: | |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2015
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4523441/ https://ncbi.nlm.nih.gov/pubmed/25955791 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3109/09687688.2015.1006275 |
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