Exploring the drug resistance of V32I and M46L mutant HIV-1 protease to inhibitor TMC114: Flap dynamics and binding mechanism
Provide theoretical evidence for the binding of TMC114 on the flap region of the HIV-1-pr mutants (M46L and V32I). Interpret drug resistance mechanism for the mutants M46L and V32I in spite of the second binding of TMC114 on the flap region. Compare the effect on the flap dynamics and binding affinity for the sole binding and two site binding of TMC114.
drug resistance hiv-1 protease tmc114 double tmc114 bound complex mm-pbsa molecular dynamics simulation