A new implicit solvent model for protein-ligand docking.

@article{Morreale2007ANI,
  title={A new implicit solvent model for protein-ligand docking.},
  author={Antonio P Morreale and Rub{\'e}n Gil-Redondo and Angel R. Ortiz},
  journal={Proteins},
  year={2007},
  volume={67 3},
  pages={
          606-16
        }
}
A new implicit solvent model for computing the electrostatics binding free energy in protein-ligand docking is proposed. The new method is based on an adaptation of the screening coulombic potentials proposed originally by Hassan et al. (J Phys Chem B 2000;104:6490-6498). In essence, it relies on two basic assumptions; (i) solvent screening can be accounted for by means of radially dependent sigmoidal dielectric functions and; (ii) the effective atom Born radii can be expressed only as a… CONTINUE READING
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