| Autor: |
de Jonge, M.R., Vinkers, H.M., van Lenthe, J.H., Daeyaert, F.F.D., Bush, I.J., van Dam, H.J.J., Sherwood, P., Guest, M.F. |
| Přispěvatelé: |
Quantumchemie, Dep Scheikunde |
| Rok vydání: |
2007 |
| Popis: |
We present a new method for the generation of potential grids for protein-ligand docking. The potential of the docking target structure is obtained directly from the electron density derived through an ab initio computation. A large subregion was selected to allow the full ab initio treatment of a the Isocitrate Lyase enzyme. The electrostatic potential is tested by docking a small charged molecule (succinate) into the binding site. The ab initio grid yields a superior result by producing the best binding orientation and position, and by recognizing it as the best. In contrast the same docking procedure, but using a classical point-charge based potential, produces a number of additional incorrect binding poses, and does not recognize the correct pose as the best solution. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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