The purpose of this study is to use molecular dynamics (MD) simulation method to investigate the interaction of ethanol with bound and non-bound water in completely demineralized dentin that is fully hydrated. The collagen fibrils used in this study were constructed via homology modeling. While ethanol molecules failed to infiltrate the overlap region, our simulation results show that the ethanol molecules infiltrated into the intermolecular spacing in the gap region. In the collagen fibrils, the first and second water layers consist of bound water layers, while the third water layer consists of loosely-bound water. Infiltrated ethanol molecules in the gap region altered the third water layer by removing residual water molecules. The helical structure of the collagen fibrils was maintained because the bound water layers were not removed by the ethanol molecules.

Effect of ethanol infiltration into dentin collagen fibrils using molecular dynamics simulation

253rd National Meeting (2017)

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