Exploring distinct binding site regions of β2-adrenergic receptor via coarse-grained molecular dynamics simulations
Exploring distinct binding site regions of β2-adrenergic receptor via coarse-grained molecular dynamics simulations
The system reached equilibrium at around 0.1 µs. The overall 3-dimensional structure was well preserved throughout the simulation. Local residue-based fluctuations were in good agreement with fully atomistic MD simulations. Four distinct snapshots were selected and reverse-mapped to all-atom representations with around 65,000 atoms. Each reverse-mapped system was later subjected to 100 ns of MD simulation for equilibration. Root mean square deviation clustering analysis yielded distinct receptor