Browsing Faculty of Natural and Agricultural Sciences by Subject "Molecular dynamics"
Now showing items 1-3 of 3
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All-atomistic molecular dynamics (AA-MD) studies and pharmacokinetic performance of PAMAM-dendrimer-furosemide delivery systems
(Elsevier, 2018)Improvement of problematic dissolution and solubility properties of a model drug, furosemide, was investigated for poly(amidoamine) (PAMAM) dendrimer complexes of the drug. Full and half generation dendrimers with amino ... -
DFT modelling of tantalum pentafluoride extraction with phosphorus-based extractants – a molecular dynamics study
(Elsevier, 2019)Solvent extraction (SX) is a powerful method for both the separation and extraction of metals, resulting in high purity metals. The transition metals tantalum (Ta) and niobium (Nb) are of considerable significance, for ... -
Modelling sorption and diffusion of NF3 and CF4 in Teflon AF perfluoropolymer membranes
(Elsevier, 2014)Molecular dynamics (MD) and grand canonical Monte Carlo (GCMC) simulations with Teflon AF2400 and Teflon AF1600 predicted diffusivities and solubilities of He and N2 that corresponded reasonably with available experimental ...