Estimating the Roles of Protonation and Electronic Polarization in Absolute Binding Affinity Simulations.

@article{King2021EstimatingTR,
  title={Estimating the Roles of Protonation and Electronic Polarization in Absolute Binding Affinity Simulations.},
  author={Edward King and Ruxi Qi and Han Li and Ray Luo and Eric W. Aitchison},
  journal={Journal of chemical theory and computation},
  year={2021}
}
Accurate prediction of binding free energies is critical to streamlining the drug development and protein design process. With the advent of GPU acceleration, absolute alchemical methods, which simulate the removal of ligand electrostatics and van der Waals interactions with the protein, have become routinely accessible and provide a physically rigorous approach that enables full consideration of flexibility and solvent interaction. However, standard explicit solvent simulations are unable to… 
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