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...
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 28(2007), 6 vom: 30. Apr., Seite 1145-52 |
|---|---|
| 1. Verfasser: | |
| Weitere Verfasser: | , , |
| 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.- |
| Zusammenfassung: | 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 of binding. It also incorporates a charge-based method for evaluation of desolvation designed to use a typical set of atom types. The method has been calibrated on a set of 188 diverse protein-ligand complexes of known structure and binding energy, and tested on a set of 100 complexes of ligands with retroviral proteases. The force field shows improvement in redocking simulations over the previous AutoDock3 force field |
|---|---|
| Beschreibung: | Date Completed 12.06.2007 Date Revised 10.03.2022 published: Print Citation Status MEDLINE |
| ISSN: | 1096-987X |