Browsing School of Chemistry (Scholarly Articles) by Subject "Molecular dynamics"
Now showing items 1-6 of 6
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Adsorption and conformations of lysozyme and α-lactalbumin at a water-octane interface
(AIP Publishing, 2017-11)As proteins contain both hydrophobic and hydrophilic amino acids, they will readily adsorb onto interfaces between water and hydrophobic fluids such as oil. This adsorption normally causes changes in the protein structure, ... -
Atomistic study of zwitterionic peptoid antifouling brushes
(American Chemical Society, 2018-08-24)Using molecular dynamics (MD) simulations, we study the molecular behavior and hydration properties of a set of zwitterionic peptoid brushes, grafted on a rutile surface, that has been previously reported to exhibit ... -
Effect of surface chemistry on islet amyloid polypeptide conformation
(American Institute of Physics, 2020-09-04)The formation of dense, linear arrays (fibrils) by biomolecules is the hallmark of a number of degenerative diseases, such as Alzheimer s and type-2 diabetes. Protein fibrils have also attracted interest as building blocks ... -
Experimental and computational examination of anastellin (FnIII1c)-polymer interactions
(Wiley, 2016-10-24)Using a combination of experimental and computational approaches, the interaction between anastellin, a recombinant fragment of fibronectin, and representative biomaterial surfaces has been examined. Anastellin and ... -
Molecular simulation of nanoparticle diffusion at fluid interfaces
(2010)Using molecular dynamics simulations the transport properties of a model nanoparticle in solution are studied. In bulk solvent the translational diffusion coefficients are in good agreement with previous simulation and ... -
Synthesis of migrastatin and its macroketone analogue and in vivo FRAP analysis of the macroketone on E-Cadherin dynamics
(Wiley-VCH Verlag, 2014-06-11)An efficient and scalable synthesis of a key acyclic intermediate used for the preparation of migrastatin and its macroketone analogue is described; Brown alkoxyallylation is the key step for this synthesis. The macroketone ...