Saturday, January 7, 2012

Folding to atomistic detail with molecular dynamics simulations

Comparison between the experimental (X-ray) structure of a 14-mer peptide (upper panel), and the structure derived from a folding simulation (lower panel) using the AMBER99SB-ILDN force field and starting from the fully extended (unfolded) structure. This is impressive ... :-)

... and a direct comparison using anaglyph stereo (red-cyan glasses required) :

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