Coupled atomic charge selectivity for optimal ligand-charge distributions at protein binding sites
Charge optimization as a tool for both analyzing and enhancing binding electrostatics has become an attractive approach over the past few years. An interesting feature of this method for molecular design is that it provides not only the optimal charge magnitudes, but also the selectivity of a partic...
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 27(2006), 16 vom: 15. Dez., Seite 1899-907 |
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| Weitere Verfasser: | , |
| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2006
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Cyclooxygenase 2 Inhibitors Ligands Pyrazoles Sulfonamides Cyclooxygenase 2 EC 1.14.99.1 Carbonic Anhydrase II EC 4.2.1.- Celecoxib |