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cancer, gemcitabine, Molecular Dynamics simulations, MOF, GROMACS, drug (1)
cancer, PI3Ka, PI3K alpha, Molecular Dynamics simulations, mutation, E545K, oncogene, breast cancer (1)
cancer, PI3Ka, PI3K alpha, Molecular Dynamics simulations, mutation, H1047R, oncogene, breast cancer (2)
cancer, RXRa, Molecular Dynamics simulations, mutation, S427F (1)
Free energy perturbation sb Docking sb Farnesoid X receptor sb FXR sb D3R sb FEP+ sb free energy perturbation (1)
Molecular Dynamics simulations of lysozyme in water, training (1)
Principles of Computer-Aided Drug Design, training material, (1)