Title : Molecular mechanics and molecular orbital simulations on specific interactions between peroxisome proliferator-activated receptor PPARalpha and plasticizer.

Pub. Date : 2008 Aug

PMID : 18394939






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1 In the present study, to elucidate the dependence of PPARalpha properties on ligand binding, we investigated stable structures and electronic properties for the complexes of PPARalpha and phthalate as well as adipate esters, which are used as a plasticizer, by molecular simulations based on molecular mechanics and molecular orbital methods. phthalic acid peroxisome proliferator activated receptor alpha Mus musculus