Article
In silico screening of mutational effects on transmembrane helix dimerization: insights from rigid-body docking and molecular dynamics simulations.
The journal of physical chemistry. B - 2 Aug 2007
Dell'Orco Daniele, De Benedetti Pier Giuseppe, Fanelli Francesca
Abstract excerpt
In this study, a docking-based protocol has been probed for its ability to predict the effects of 32 single and double mutations on glycophorin A (GpA) homodimerization. Rigid-body docking simulations have been paralleled by molecular dynamics (MD) simulations in implicit membrane. The rigid-body docking-based approach proved effective in reconstituting the native architecture of the GpA dimer for the wild type...
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