MD trajectories (substrate-bound) of RA95 variants with altered loop dynamics
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资源简介：
Molecular dynamics trajectory and topology files for enzymes with distal mutations that impact active-site loop dynamics (closed1-5, both1-5, and open1-5) as well as RA95-Core and RA95-Evolved. Five replicate simulations of 1 microsecond were run, each from a different AlphaFold3 prediction (bound_substrate_input_pdbs.tar.gz), and combined into a single 50,000-frame trajectory (.dcd). Waters were stripped except for the closest 40 to the active site.
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Zenodo创建时间：
2026-09-22
