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Data for Molecular Dynamics simulations of CSE, CSE+substrate, CSE+substrate+inhibitor at sites 12, 33 or 42.
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创建时间：
2022-12-07
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The input files used for MD simulation of the protein-ligand complexes.
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PDB: 1FSK - Bet v 1-A allergen from birch pollen in complex with mAb BV16: (313K, 40°C, 100 ns) - RMSD, SASA, RMSF, Rg, H-bonds
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