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detection by mass spectrometry, by combining molecular dynamics simulations and experiments (Figure 1).1-5 The present PhD thesis will investigate the effects of additional specific ions in fluid samples
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simulations. Two complementary strategies will be employed: structure-based virtual screening (docking simulations + molecular dynamics) and ligand-based virtual screening (machine learning models). We have
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), the Jerzy Haber Institute in Krakow, Poland (Plin3 expression), and the University of Galway, Ireland (molecular dynamics simulations). Further information may be obtained from: ILL supervisors - Prof. D
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