COMP 40 |
| Recent work has shown that the MM-GBSA method is capable of rapidly and accurately predicting trends in binding activity of molecules within a congeneric series. While these findings are encouraging, little work has gone into optimizing parameters within the MM-GBSA methodology to improve the reliability and accuracy of the calculations. In this work, we study factors influencing the predictive capabilities of MM-GBSA, such as the internal molecular dielectric constant, the extent of allowed protein flexibility, and the ligand charge model. Diverse targets and ligand sets are studied in order to better understand the optimal settings to be used in MM-GBSA studies. |
|
Drug Discovery
1:00 PM-5:05 PM, Sunday, August 19, 2007 BCEC -- 161, Oral
Division of Computers in Chemistry |