A semiempirical free energy force field with charge-based desolvation

A semiempirical free energy force field with charge-based desolvation

The authors describe the development and testing of a semiempirical free energy force field for use in AutoDock4 and similar grid-based docking methods. The force field is based on a comprehensive thermodynamic model that allows incorporation of intramolecular energies into the predicted free energy...

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Veröffentlicht in:Journal of computational chemistry. - 1984. - 28(2007), 6 vom: 30. Apr., Seite 1145-52
1. Verfasser: Huey, Ruth (VerfasserIn)
Weitere Verfasser: Morris, Garrett M, Olson, Arthur J, Goodsell, David S
Format: Aufsatz
Sprache:English
Veröffentlicht: 2007
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article Research Support, N.I.H., Extramural HIV Protease Inhibitors Ligands Proteins Water 059QF0KO0R HIV Protease EC 3.4.23.-