검색결과 : 4건
| No. | Article |
|---|---|
| 1 |
Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field Wang L, Wu YJ, Deng YQ, Kim B, Pierce L, Krilov G, Lupyan D, Robinson S, Dahlgren MK, Greenwood J, Romero DL, Masse C, Knight JL, Steinbrecher T, Beuming T, Damm W, Harder E, Sherman W, Brewer M, Wester R, Murcko M, Frye L, Farid R, Lin T, Mobley DL, Jorgensen WL, Berne BJ, Friesner RA, Abel R Journal of the American Chemical Society, 137(7), 2695, 2015 |
| 2 |
Interactions between Hofmeister Anions and the Binding Pocket of a Protein Fox JM, Kang K, Sherman W, Heroux A, Sastry GM, Baghbanzadeh M, Lockett MR, Whitesides GM Journal of the American Chemical Society, 137(11), 3859, 2015 |
| 3 |
Water Networks Contribute to Enthalpy/Entropy Compensation in Protein-Ligand Binding Breiten B, Lockett MR, Sherman W, Fujita S, Al-Sayah M, Lange H, Bowers CM, Heroux A, Krilov G, Whitesides GM Journal of the American Chemical Society, 135(41), 15579, 2013 |
| 4 |
Exploring Protein Flexibility: Incorporating Structural Ensembles From Crystal Structures and Simulation into Virtual Screening Protocols Osguthorpe DJ, Sherman W, Hagler AT Journal of Physical Chemistry B, 116(23), 6952, 2012 |