- Publication
- Sep 8, 2015
Exploring protein flexibility: Incorporating structural ensembles from crystal structures and simulation into virtual screening protocols
Osguthorpe D.J.; Sherman, et al. J. Phys. Chem. B, 2012, 116(23), 6952-6959- Publication
- Sep 8, 2015
Generation of receptor structural ensembles for virtual screening using binding site shape analysis and clustering
Osguthorpe, et al. Chem. Biol. Drug Des., 2012, 80(2), 182-193- Publication
- Sep 8, 2015
A Role for a Specific Cholesterol Interaction in Stabilizing the Apo Configuration of the Human A2A Adenosine Receptor
Lyman, et al. Structure, 2009, 17, 1660-1668- Publication
- Sep 8, 2015
Prediction of Absolute Solvation Free Energies using Molecular Dynamics Free Energy Perturbation and the OPLS Force Field
Shivakumar, et al. J. Chem. Theory Comput., 2010, 6, 1509-1519- Publication
- Sep 8, 2015
Probing the ‘-Helical Structural Stability of Stapled p53 Peptides: Molecular Dynamics Simulations and Analysis
Guo, et al. Chem. Biol. Drug Des., 2010, 75, 348-359- Publication
- Sep 8, 2015
A Conserved Protonation-Dependent Switch Controls Drug Binding in the Abl Kinase
Shan, et al. Proc. Natl. Acad. Sci. USA, 2009, 106, 139-144- Publication
- Sep 8, 2015
Molecular determinants of selectivity and efficacy at the dopamine D3 receptor
Newman, et al. J. Med. Chem., 2012, 55(15), 6689-6699- Publication
- Sep 8, 2015
Scalable Algorithms for Molecular Dynamics Simulations on Commodity Clusters
Kevin J. Bowers, et al. Proceedings of the ACM/IEEE Conference on Supercomputing (SC06), Tampa, Florida, 2006, November 11-17- Publication
- Jul 20, 2015
Type II kinase inhibitors show an unexpected inhibition mode against Parkinson-s disease-linked LRRK2 mutant G2019S
Liu, et al. Biochemistry, 2013, 52, 1725-1736
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