Challenges and progress with molecular dynamics simulation of disordered peptides
Molecular dynamics (MD) simulations are a widely-accepted method for studying biomolecular systems. They are particularly useful for investigating stable protein structures where the range of configurations to be sampled is relatively small. Proteins and peptides with regions that lack regular structure pose a much more challenging sampling problem for MD simulations. An understanding of the structure and behaviour of such disordered regions is essential, because such regions are found in a...[Show more]
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