Molecular Dynamics Simulations of Hen Egg White Lysozyme Adsorption at a Charged Solid Surface
作者： Karina Kubiak , Paul A. Mulheran
DOI: 10.1021/JP901521X
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摘要: Hen egg white lysozyme (HEWL) adsorption on negatively charged, hydrophilic surfaces has been investigated using atomistic molecular dynamics. Analysis of six 20 ns trajectories performed at pH 7 and ionic strength 0.02 M (NaCl) reveals that conformational alterations are required for HEWL adsorption, upon the protein loses some α-helical content. Simulations a few different initial orientations show adsorbs flat surface with an angle between long axis about 45°. The main site is located N,C-terminal part surface; major role played by Lys1, Arg5, Arg14, Arg128. Adsorption not found contrary orientations. Two additional calculated 0.5 suggest force governing electrostatic attraction parts surface. A trajectory obtained situated inside cubic box built from ch...
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