In this report we present the MPI performances of the ORAC molecular dynamics code on the CRESCO3 cluster for the Fast Switching Double Annihilation method in the determination of drug-receptor dissociation free energies. We also present some preliminary FS-DAM results on the inhibition of the Myeloid Cell Leukemia 1 (MCL1) protein using new potent specific inhibitors. MCL1 is a key apoptosis regulator and its selective inhibition can be of great importance in cancer therapy.
Characterization of MCL1 inhibition via Fast Switching Double annihilation technology on the CRESCO3 cluster / Piero Procacci. - STAMPA. - (2017), pp. 195-201.
Characterization of MCL1 inhibition via Fast Switching Double annihilation technology on the CRESCO3 cluster
Piero Procacci
2017
Abstract
In this report we present the MPI performances of the ORAC molecular dynamics code on the CRESCO3 cluster for the Fast Switching Double Annihilation method in the determination of drug-receptor dissociation free energies. We also present some preliminary FS-DAM results on the inhibition of the Myeloid Cell Leukemia 1 (MCL1) protein using new potent specific inhibitors. MCL1 is a key apoptosis regulator and its selective inhibition can be of great importance in cancer therapy.
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