IBBR Publications

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Melville Z, Hernández-Ochoa EO, Pratt SJP, Liu Y, Pierce AD, Wilder PT, Adipietro KA, Breysse DH, Varney KM, Schneider MF, et al. The Activation of Protein Kinase A by the Calcium-Binding Protein S100A1 Is Independent of Cyclic AMP. Biochemistry. 2017 ;56(17):2328-2337.
Huang J, Rauscher S, Nawrocki G, Ran T, Feig M, de Groot BL, Grubmüller H, Mackerell AD. CHARMM36m: an improved force field for folded and intrinsically disordered proteins. Nat Methods. 2017 ;14(1):71-73.
Baliban SM, Yang M, Ramachandran G, Curtis B, Shridhar S, Laufer RS, Wang JY, Van Druff J, Higginson EE, Hegerle N, et al. Development of a glycoconjugate vaccine to prevent invasive Salmonella Typhimurium infections in sub-Saharan Africa. PLoS Negl Trop Dis. 2017 ;11(4):e0005493.
S Hasan S, Miller A, Sapparapu G, Fernandez E, Klose T, Long F, Fokine A, Porta JC, Jiang W, Diamond MS, et al. A human antibody against Zika virus crosslinks the E protein to prevent infection. Nat Commun. 2017 ;8:14722.
Bhaduri S, Stadnytskyi V, Zakharov SD, S Hasan S, Bujnowicz Ł, Sarewicz M, Savikhin S, Osyczka A, Cramer WA. Pathways of Transmembrane Electron Transfer in Cytochrome bc Complexes: Dielectric Heterogeneity and Interheme Coulombic Interactions. J Phys Chem B. 2017 ;121(5):975-983.
Chowdhury A, Brinson RG, Wei B, Stetler-Stevenson WG. Tissue Inhibitor of Metalloprotease-2 (TIMP-2): Bioprocess Development, Physicochemical, Biochemical, and Biological Characterization of Highly Expressed Recombinant Protein. Biochemistry. 2017 ;56(49):6423-6433.
Anderson KW, Mast N, Hudgens JW, Lin JB, Turko IV, Pikuleva IA. Mapping of the Allosteric Site in Cholesterol Hydroxylase CYP46A1 for Efavirenz, a Drug That Stimulates Enzyme Activity. J Biol Chem. 2016 ;291(22):11876-86.
Glassford I, Teijaro CN, Daher SS, Weil A, Small MC, Redhu SK, Colussi DJ, Jacobson MA, Childers WE, Buttaro B, et al. Ribosome-Templated Azide-Alkyne Cycloadditions: Synthesis of Potent Macrolide Antibiotics by In Situ Click Chemistry. J Am Chem Soc. 2016 ;138(9):3136-44.
Astudillo L, Da Silva TG, Wang Z, Han X, Jin K, VanWye J, Zhu X, Weaver K, Oashi T, Lopes PEM, et al. The Small Molecule IMR-1 Inhibits the Notch Transcriptional Activation Complex to Suppress Tumorigenesis. Cancer Res. 2016 ;76(12):3593-603.
Cavalier MC, Ansari MImran, Pierce AD, Wilder PT, McKnight LE, E Raman P, Neau DB, Bezawada P, Alasady MJ, Charpentier TH, et al. Small Molecule Inhibitors of Ca(2+)-S100B Reveal Two Protein Conformations. J Med Chem. 2016 ;59(2):592-608.
Chen Y, Clarke OB, Kim J, Stowe S, Kim Y-K, Assur Z, Cavalier M, Godoy-Ruiz R, von Alpen DC, Manzini C, et al. Structure of the STRA6 receptor for retinol uptake. Science. 2016 ;353(6302).
Lanning ME, Yu W, Yap JL, Chauhan J, Chen L, Whiting E, Pidugu LS, Atkinson T, Bailey H, Li W, et al. Structure-based design of N-substituted 1-hydroxy-4-sulfamoyl-2-naphthoates as selective inhibitors of the Mcl-1 oncoprotein. Eur J Med Chem. 2016 ;113:273-92.
Chauhan J, Cardinale S, Fang L, Huang J, Kwasny SM, M Pennington R, Basi K, diTargiani R, Capacio BR, Mackerell AD, et al. Towards Development of Small Molecule Lipid II Inhibitors as Novel Antibiotics. PLoS One. 2016 ;11(10):e0164515.
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.
Lemkul JA, Roux B, van der Spoel D, Mackerell AD. Implementation of extended Lagrangian dynamics in GROMACS for polarizable simulations using the classical Drude oscillator model. J Comput Chem. 2015 ;36(19):1473-9.
Mistry P, Laird MHW, Schwarz RS, Greene S, Dyson T, Snyder GA, Xiao TSam, Chauhan J, Fletcher S, Toshchakov VY, et al. Inhibition of TLR2 signaling by small molecule inhibitors targeting a pocket within the TLR2 TIR domain. Proc Natl Acad Sci U S A. 2015 ;112(17):5455-60.
Wu EL, Qi Y, Park S, Mallajosyula SS, Mackerell AD, Klauda JB, Im W. Insight into Early-Stage Unfolding of GPI-Anchored Human Prion Protein. Biophys J. 2015 ;109(10):2090-100.
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.
Cheung CSF, Anderson KW, Wang M, Turko IV. Natural flanking sequences for peptides included in a quantification concatamer internal standard. Anal Chem. 2015 ;87(2):1097-102.
Mei Y, Wang Y, Kumari P, Shetty ACarl, Clark D, Gable T, Mackerell AD, Ma MZ, Weber DJ, Yang AJ, et al. A piRNA-like small RNA interacts with and modulates p-ERM proteins in human somatic cells. Nat Commun. 2015 ;6:7316.