Molecular simulation study uncovers small-molecule binding dynamics with alpha-synuclein, indicating viable computational strategies for drug design targeting disordered proteins.
). Further simulations with small molecules chosen to modify these interactions yielded binding affinities and key structural features of binding consistent with subsequent NMR experiments, suggesting the potential for MD-based strategies to facilitate the rational design of small molecules that bind with disordered proteins.
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Robustelli et al. (2022) studied this question.
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