A new implicit solvent model for protein-ligand docking

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 tw...

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Veröffentlicht in:	Proteins, structure, function, and bioinformatics structure, function, and bioinformatics, 2007-05, Vol.67 (3), p.606-616
Hauptverfasser:	Morreale, Antonio, Gil-Redondo, Rubén, Ortiz, Ángel R.
Format:	Artikel
Sprache:	eng
Schlagworte:	binding free energies Computational Biology Computer Simulation docking electrostatics force fields Ligands Models, Theoretical Protein Binding Proteins - chemistry solvation Solvents - chemistry Static Electricity Thermodynamics virtual screening
Online-Zugang:	Volltext
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