IBBR Publications
Found 364 results
Filters: Keyword is Protein Conformation [Clear All Filters]
Conformational gating, dynamics and allostery in human monoacylglycerol lipase. Sci Rep. 2020 ;10(1):18531.
De novo protein design enables the precise induction of RSV-neutralizing antibodies. Science. 2020 ;368(6492).
The structural and biochemical impacts of monomerizing human acetylcholinesterase. Protein Sci. 2019 ;28(6):1106-1114.
Structural biology of Zika virus and other flaviviruses. Nat Struct Mol Biol. 2018 ;25(1):13-20.
. CHARMM36m: an improved force field for folded and intrinsically disordered proteins. Nat Methods. 2017 ;14(1):71-73.
. DIRECT-ID: An automated method to identify and quantify conformational variations--application to β2 -adrenergic GPCR. J Comput Chem. 2016 ;37(4):416-25.
. 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.
. Quantitative Characterization of Configurational Space Sampled by HIV-1 Nucleocapsid Using Solution NMR, X-ray Scattering and Protein Engineering. Chemphyschem. 2016 ;17(11):1548-52.
. Small Molecule Inhibitors of Ca(2+)-S100B Reveal Two Protein Conformations. J Med Chem. 2016 ;59(2):592-608.
CHARMM additive and polarizable force fields for biophysics and computer-aided drug design. Biochim Biophys Acta. 2015 ;1850(5):861-71.
. Conformational Dynamics of Two Natively Unfolded Fragment Peptides: Comparison of the AMBER and CHARMM Force Fields. J Phys Chem B. 2015 ;119(25):7902-10.
. Cyclopropyl-containing positive allosteric modulators of metabotropic glutamate receptor subtype 5. Bioorg Med Chem Lett. 2015 ;25(11):2275-9.
. 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.
. Quantitative residue-specific protein backbone torsion angle dynamics from concerted measurement of 3J couplings. J Am Chem Soc. 2015 ;137(4):1432-5.
. Spatial analysis and quantification of the thermodynamic driving forces in protein-ligand binding: binding site variability. J Am Chem Soc. 2015 ;137(7):2608-21.
. Antibodies VRC01 and 10E8 neutralize HIV-1 with high breadth and potency even with Ig-framework regions substantially reverted to germline. J Immunol. 2014 ;192(3):1100-6.
Backbone flexibility of CDR3 and immune recognition of antigens. J Mol Biol. 2014 ;426(7):1583-99.
. CHARMM-GUI PDB manipulator for advanced modeling and simulations of proteins containing nonstandard residues. Adv Protein Chem Struct Biol. 2014 ;96:235-65.
Crystal structure and interaction of phycocyanin with β-secretase: A putative therapy for Alzheimer's disease. CNS Neurol Disord Drug Targets. 2014 ;13(4):691-8.
. Crystal structure of Streptococcus pyogenes EndoS, an immunomodulatory endoglycosidase specific for human IgG antibodies. Proc Natl Acad Sci U S A. 2014 ;111(18):6714-9.
Dissociation of the trimeric gp41 ectodomain at the lipid-water interface suggests an active role in HIV-1 Env-mediated membrane fusion. Proc Natl Acad Sci U S A. 2014 ;111(9):3425-30.
. A human CCT5 gene mutation causing distal neuropathy impairs hexadecamer assembly in an archaeal model. Sci Rep. 2014 ;4:6688.
Improved cross validation of a static ubiquitin structure derived from high precision residual dipolar couplings measured in a drug-based liquid crystalline phase. J Am Chem Soc. 2014 ;136(10):3752-5.
. Perturbation of long-range water dynamics as the mechanism for the antifreeze activity of antifreeze glycoprotein. J Phys Chem B. 2014 ;118(40):11696-706.
. Proof of principle for epitope-focused vaccine design. Nature. 2014 ;507(7491):201-6.