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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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Bibliografiske detaljer
Udgivet i:Mol Membr Biol
Hovedforfatter: Chen, Liao Y
Format: Artigo
Sprog:Inglês
Udgivet: 2015
Fag:
Online adgang: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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