Molecular dynamics of Renilla-type luciferases
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Three Renilla-type luciferases (RLuc8, AncFT-L14, and AncHLD-RLuc) were studied using enhanced molecular dynamics (MD) methods. To simulate substrate binding, we used Adaptive Steered MD to pull the substrate into the enzyme's active site from three different starting conformations. Product release was simulated using adaptive sampling of the product-active site distance, implemented in HTMD (High-Throughput MD).
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Zenodo创建时间：
2025-05-26
