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Silke Heckhausen

Molekulardynamische Simulationen von Wasser, Eis und Kryoprotektoren

Universität Rostock, 2017

https://doi.org/10.18453/rosdok_id00001858

Abstract: This thesis deals with the effect of cryoprotectants on ice growth. Molecular dynamics simulations were performed and ice growth rates were calculated for ice growth in pure water and in solutions of ethylene glycol. The growth rates were calculated with two methods that were developed during this study. A comparision of the growth rates with the predictions from a model approach shows good agreement, especially concerning the temperature dependence. Simulations of the antifreeze protein TmAFP from the beetle Tenebrio molitor were carried out for the protein in water and in contact with ice.

doctoral thesis   free access