TY  - GEN
AU  - Nerattini,Francesca
AU  - Chelli,Riccardo
AU  - Procacci,Piero
TI  - II. Dissociation free energies in drug-receptor systems via nonequilibrium alchemical simulations: application to the FK506-related immunophilin ligands
SN  - 1463-9084
PY  - 2018///0102
KW  - Calcineurin Inhibitors
KW  - metabolism
KW  - Drug Discovery
KW  - Humans
KW  - Immunosuppressive Agents
KW  - Ligands
KW  - Molecular Dynamics Simulation
KW  - Point Mutation
KW  - Protein Binding
KW  - Protein Conformation
KW  - Tacrolimus
KW  - Tacrolimus Binding Protein 1A
KW  - antagonists & inhibitors
KW  - Thermodynamics
N1  - Publication Type: Journal Article
UR  - https://doi.org/10.1039/c5cp05521k
ER  -