Coarse-grained (Martini 2) Molecular Dynamics Production Simulation files for health, benign and metastatic prostate epithelial membranes.
The following systems were simulated:
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RWPE1: Healthy prostate epithelial membrane
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BPH-1: Benign hyperplastic prostate epithelial membrane
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PC-3: Bone metastatic prostate epithelial membrane (with phosphatidylserine symmetry imposed)
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LNCaP: Lymph node metastatic prostate epithelial membrane (with phosphatidylserine symmetry imposed)
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DU145: Brain metastatic prostate epithelial membrane (with phosphatidylserine symmetry imposed)
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Asym-PC-3: Bone metastatic prostate epithelial membrane
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Asym-LNCaP: Lymph node metastatic prostate epithelial membrane
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Asym-DU145: Brain metastatic prostate epithelial membrane
The lipidome of each system is described in LipidCompositionData.xslx.
The raw lipidomic data was obtained from:
Young, R. S. E; Bowman, A.P.; Williams, E. D.; Tousignant, K.D.; Bidgood, C.L.; Narreddula, V. R.; Gupta, R.; Marshall, D. L.; Poad, B. L. J.; Nelson, C. C.; Ellis, S. R.; Heeren, R. M. A.; Sadowski, C. M.; Blanksby, S. J. Apocryphal FADS2 activity promotes fatty acid diversification in cancer. Cell Reports 2021, 34 (6), DOI: 10.1016/j.celrep.2021.108738