Below are selected publications from 2010; please check here to cite the use of WaterMap
- • ö Abel, R.; Wang, L.; Friesner, R. A.; Berne, B. J. , "A displaced-solvent functional analysis of model hydrophobic enclosures," J. Chem. Theory Comput. , 2010, 6, 2924-2934
- • Chrencik, J.E.; Patny, A.; Leung, I. K.; Korniski, B.; Emmons, T.L.; Hall, T.; Weinberg, R.A.; Gormley, J.A, Williams, J.M.; Day, J. E.; et al. , "Structural and thermodynamic characterization of the TYK2 and JAK3 kinase domains in complex with CP-690550 and CMP-6.," J. Mol. Biol., 2010, 400, 413-433
- • Guimarães, C. R.; Mathiowetz, A. M. , "Addressing limitations with the MM-GB/SA scoring procedure using the WaterMap method and free energy perturbation calculations," J. Chem. Inf. Model., 2010, 50, 547-559
- • Han, S.; Zaniewski, R. P.; Marr, E. S.; Lacey, B. M.; Tomaras, A. P.; Evdokimov, A.; Miller, J. R.; Shanmugasundaram, V. , "Structural basis for effectiveness of siderophore-conjugated monocarbams against clinically relevant strains of Pseudomonas aeruginosa.," Proc. Natl. Acad. Sci. U S A. , 2010, 107, 22002-7
- • ö Higgs, C.; Beuming, T.; Sherman W. , "Hydration site thermodynamics explain SARs for Triazolylpurines Analogues Binding to the A2A Receptor," ACS Med. Chem. Lett., 2010, 1, 160-164
- • Huggins, D. J.; McKenzie, G. J.; Robinson D. D.; Narváez, A. J.; Hardwick, B.; Roberts-Thomson, M.; Venkitaraman, A. R.; Grant, G. H.; Payne, M. C. , "Computational analysis of phosphopeptide binding to the polo-box domain of the mitotic kinase PLK1 using molecular dynamics simulation," PLoS Comput. Biol., 2010, 8, e1000880
- • ö Pearlstein, R. A.; Hu, Q. Y.; Zhou, J.; Yowe, D.; Levell, J.; Dale, B.; Kaushik, V. K.; Daniels, D.; Hanrahan, S.; Sherman, W.; Abel, R. , "New hypotheses about the structure–function of proprotein convertase subtilisin/kexin type 9: Analysis of the epidermal growth factor-like repeat A docking site using WaterMap," Proteins, 2010, 78, 2571–2586
- • ö Robinson, D. D.; Sherman, W.; Farid, R., "Understanding kinase selectivity through energetic analysis of binding site waters," Chem. Med. Chem., 2010, 5, 618– 627
- ö indicates papers (co)authored by Schrödinger scientist(s).