Efficient electrostatic solvation model for protein-fragment docking

A method is presented for the fast evaluation of the binding energy of a protein‐small molecule complex with electrostatic solvation. It makes use of a fast preprocessing step based on the assumption that the main contribution to electrostatic desolvation upon ligand binding originates from the disp...

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Veröffentlicht in:	Proteins, structure, function, and bioinformatics structure, function, and bioinformatics, 2001-02, Vol.42 (2), p.256-268
Hauptverfasser:	Majeux, Nicolas, Scarsi, Marco, Caflisch, Amedeo
Format:	Artikel
Sprache:	eng
Schlagworte:	binding energy Binding Sites Caspase 1 - chemistry first solvation shell FKBP-12 ICE library docking Ligands MDM2 Mitogen-Activated Protein Kinases - chemistry Models, Chemical Models, Molecular Nuclear Proteins p38 MAP kinase p38 Mitogen-Activated Protein Kinases Peptide Fragments - chemistry Protein Binding Proto-Oncogene Proteins - chemistry Proto-Oncogene Proteins c-mdm2 Reproducibility of Results Software Validation Static Electricity Tacrolimus Binding Protein 1A - chemistry thrombin Thrombin - chemistry
Online-Zugang:	Volltext
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