Maffucci and coworkers presented the influence of water shell around the ligand in a complex in order to compare the binding energies and experimental activities using MM/PB(GB)SA methods. This approach represent an enhance to calculate the solvation energy term, along with the solute dielectric constant. The consideration of explicit water in MM/PB(GB)SA analysis is imperative, but these molecules need to be very specific, because if only water from crystal structure is consider, the estimate of relative binding energies might not have an improve. Although the number of water molecules depend on the system under examination, a value around 30 could be considered as a default in MM/PB(GB)SA calculations.
Maffucci and coworkers presented the influence of water shell around the ligand in a complex in order to compare the binding energies and experimental activities using MM/PB(GB)SA methods. This approach represent an enhance to calculate the solvation energy term, along with the solute dielectric constant. The consideration of explicit water in MM/PB(GB)SA analysis is imperative, but these molecules need to be very specific, because if only water from crystal structure is consider, the estimate of relative binding energies might not have an improve. Although the number of water molecules depend on the system under examination, a value around 30 could be considered as a default in MM/PB(GB)SA calculations.