A New Approach to Understand the Effect of Solvent on Protein-Ligand Binding Energies
Posted: 4 Feb 2020
Date Written: January 31, 2020
Abstract
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.
Suggested Citation: Suggested Citation
Mudra, Swati, A New Approach to Understand the Effect of Solvent on Protein-Ligand Binding Energies (January 31, 2020). Proceedings of International Conference on Drug Discovery (ICDD) 2020, Available at SSRN: https://ssrn.com/abstract=3529258
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