A New Approach to Understand the Effect of Solvent on Protein-Ligand Binding Energies
Swati Mudra · SSRN Electronic Journal · 2020
We have studied the effect of solvent on the protein-ligand binding energies either by using standard software or by adding solvent molecules explicitly to the system. Results using these two different approaches are compared and it was found that in most of the cases results are in agreement. But still there are cases where results differ significantly - those cases are analyzed in details.