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...
| Publié dans: | Journal of computational chemistry. - 1984. - 28(2007), 6 vom: 30. Apr., Seite 1145-52 |
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| Auteur principal: | |
| Autres auteurs: | , , |
| Format: | Article |
| Langue: | English |
| Publié: |
2007
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| Accès à la collection: | Journal of computational chemistry |
| Sujets: | Journal Article Research Support, N.I.H., Extramural HIV Protease Inhibitors Ligands Proteins Water 059QF0KO0R HIV Protease EC 3.4.23.- |