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Molecular dynamics simulations of iron- and aluminum-loaded serum transferrin: Protonation of tyr188 is necessary to prompt metal release
Serum transferrin (sTf) carries iron in blood serum and delivers it into cells by receptor-mediated endocytosis. The protein can also bind other metals, including aluminum. The crystal structures of the metal-free and ...
Dynamic modeling of the morphology of latex particles with in situ formation of graft copolymer
Modification of the polymer-polymer interfacial tension is a way to tailor-make particle morphology of waterborne polymer-polymer hybrids. This allows achieving a broader spectrum of application properties and maximizing ...
Causality, 'superluminality', and reshaping in undersized waveguides
We analyse the reshaping mechanism leading to apparently 'superluminal' advancement of a pulse traversing an undersized section of a waveguide. For frequencies below the first inelastic threshold (cut off one), there are ...
Multiscale simulations of the antimicrobial peptide maculatin 1.1: Water permeation through disordered aggregates
The antimicrobial peptide maculatin 1.1 (M1.1) is an amphipathic α-helix that permeabilizes lipid bilayers. In coarse-grained molecular dynamics (CG MD) simulations, M1.1 has previously been shown to form membrane-spanning ...