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This document describes two case studies using molecular dynamics simulations and free energy calculations to predict drug resistance in HIV-1 protease. The first case study examines resistance mutations V82F/I84V and their effect on binding ritonavir. The second case study analyzes mutations M46I, V82A, I84V, and L76V and their impact on binding four protease inhibitors. Both studies found decreased binding free energies for mutant complexes, corresponding to experimental data showing resistance. The in si
- Author
- Shikha Panwar
- Language
- EN