IBBR Publications

Found 565 results
Filters: Keyword is Models, Molecular  [Clear All Filters]
2015
He X, Lakkaraju SK, Hanscom M, Zhao Z, Wu J, Stoica B, Mackerell AD, Faden AI, Xue F. Acyl-2-aminobenzimidazoles: a novel class of neuroprotective agents targeting mGluR5. Bioorg Med Chem. 2015 ;23(9):2211-20.
Jana M, Mackerell AD. CHARMM Drude Polarizable Force Field for Aldopentofuranoses and Methyl-aldopentofuranosides. J Phys Chem B. 2015 ;119(25):7846-59.
Kasavajhala K, Bikkina S, Patil I, Mackerell AD, U Priyakumar D. Dispersion interactions between urea and nucleobases contribute to the destabilization of RNA by urea in aqueous solution. J Phys Chem B. 2015 ;119(9):3755-61.
Gruschus JM, Jiang Z, Yap TLeong, Hill SA, Grishaev A, Piszczek G, Sidransky E, Lee JC. Dissociation of glucocerebrosidase dimer in solution by its co-factor, saposin C. Biochem Biophys Res Commun. 2015 ;457(4):561-6.
Guo M, Zheng Y, Terell JL, Ad M, Opoku-Temeng C, Bentley WE, Sintim HO. Geminal dihalogen isosteric replacement in hydrated AI-2 affords potent quorum sensing modulators. Chem Commun (Camb). 2015 ;51(13):2617-20.
Lakkaraju SKaushik, Yu W, E Raman P, Hershfeld AV, Fang L, Deshpande DA, Mackerell AD. Mapping functional group free energy patterns at protein occluded sites: nuclear receptors and G-protein coupled receptors. J Chem Inf Model. 2015 ;55(3):700-8.
Yu W, Lakkaraju SKaushik, E Raman P, Fang L, Mackerell AD. Pharmacophore modeling using site-identification by ligand competitive saturation (SILCS) with multiple probe molecules. J Chem Inf Model. 2015 ;55(2):407-20.
Agarwal R, S Hasan S, Jones LDM, Stofleth JT, Ryan CM, Whitelegge JP, Kehoe DM, Cramer WA. Role of domain swapping in the hetero-oligomeric cytochrome b6f lipoprotein complex. Biochemistry. 2015 ;54(20):3151-63.
Faller CE, E Raman P, Mackerell AD, Guvench O. Site Identification by Ligand Competitive Saturation (SILCS) simulations for fragment-based drug design. Methods Mol Biol. 2015 ;1289:75-87.
Samadani R, Zhang J, Brophy A, Oashi T, U Priyakumar D, E Raman P, St John FJ, Jung K-Y, Fletcher S, Pozharski E, et al. Small-molecule inhibitors of ERK-mediated immediate early gene expression and proliferation of melanoma cells expressing mutated BRaf. Biochem J. 2015 ;467(3):425-38.