Enhanced Sampling Reveals Metastable Conformations Driving K417N-Mediated Class I Antibody Escape
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MD simulation models (PDB and PSF) of the NT193-scFv and RBD complex. Files with "step1" are protein and glycan only. Files with "step2" are including glycans, ions and water box. The structures of cluster center. WT: Cl1-6; MUT: Cl1-4. Example of input file to perform gREST.
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Zenodo创建时间：
2025-06-17
