Abstract:This study involved a series of molecular dynamics (MD) simulations applied to case studies of small and medium-size polypeptides to assess the thermodynamics of their folding characteristics. Peptide folding is a complex and vital phenomenon taking place in all living systems. Bioactive conformational structures of folded peptides need to be well characterized before using them in computer-aided drug design. The computational procedure was validated on the 10-residue long chignolin-like synthetic mini-protein… Show more
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