Harnessing free energy calculations for kinome-wide selectivity in drug discovery campaigns with a Wee1 case study
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Initial and final configurations for the ligand FEP+ and protein residue mutation FEP+ simulations for "Harnessing free energy calculations for kinome-wide selectivity in drug discovery campaigns with a Wee1 case study" Knight, J.L. et al.
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Zenodo创建时间：
2025-07-14
