9 research outputs found
A Computational Analysis of the Factors Governing the Dynamics of α7 nAChR and Its Homologs
Sulfonium as a Surrogate for Ammonium: A New α7 Nicotinic Acetylcholine Receptor Partial Agonist with Desensitizing Activity
Weak
partial agonists that promote a desensitized state of the
α7 nicotinic acetylcholine receptor (nAChR) have been associated
with anti-inflammatory effects. Exemplar compounds feature a tertiary
or quaternary ammonium group. We report the synthesis, structure,
and electrophysiological evaluation of 1-ethyl-4-phenylthiomorpholin-1-ium
triflate, a weak partial agonist with a sulfonium isostere of the
ammonium pharmacophore. These results offer new insights in understanding
nAChR–ligand interactions and provide a new chemical space
to target the α7 nAChR
Vascular endothelial growth factor levels in newborns with meconium stained amniotic fluid
Thrombin activatable fibrinolysis inhibitor activity (TAFIa) levels in neonates with meconium-stained amniotic fluid
Modeling Immunity with Rosetta: Methods for Antibody and Antigen Design
Structure-based antibody and antigen design has advanced greatly in recent years, due not only to the increasing availability of experimentally determined structures but also to improved computational methods for both prediction and design. Constant improvements in performance within the Rosetta software suite for biomolecular modeling have given rise to a greater breadth of structure prediction, including docking and design application cases for antibody and antigen modeling. Here, we present an overview of current protocols for antibody and antigen modeling using Rosetta and exemplify those by detailed tutorials originally developed for a Rosetta workshop at Vanderbilt University. These tutorials cover antibody structure prediction, docking, and design and antigen design strategies, including the addition of glycans in Rosetta. We expect that these materials will allow novice users to apply Rosetta in their own projects for modeling antibodies and antigens