title: Modeling and Design of Peptidomimetics to Modulate Protein-Protein Interactions.
abstract: We describe a modular approach to identify and inhibit protein-protein interactions (PPIs) that are mediated by protein secondary and tertiary structures with rationally designed peptidomimetics. Our analysis begins with entries of high-resolution complexes in the Protein Data Bank and utilizes conformational sampling, scoring, and design capabilities of advanced biomolecular modeling software to develop peptidomimetics.
authors.affiliation: Department of Chemistry, New York University, New York, NY, USA.
authors.forename: Andrew M
authors.initials: AM
authors.lastname: Watkins
authors.affiliation: Department of Biology, Center for Genomics and Systems Biology, New York University, New York, NY, USA.|Computer Science Department, Courant Institute of Mathematical Sciences, New York University, New York, NY, USA.
authors.forename: Richard
authors.initials: R
authors.lastname: Bonneau
authors.affiliation: Department of Chemistry, New York University, 29 Washington Place, Brown Bldg., Room 360, New York, NY, USA. arora@nyu.edu.
authors.forename: Paramjit S
authors.initials: PS
authors.lastname: Arora
mesh_terms: D001665:Binding Sites; D006801:Humans; D008958:Models, Molecular; D010446:Peptide Fragments / Q000737:chemistry* / Q000378:metabolism*; D057786:Peptidomimetics / Q000494:pharmacology*; D011485:Protein Binding; D011487:Protein Conformation; D060066:Protein Interaction Maps / Q000187:drug effects*; D011506:Proteins / Q000737:chemistry / Q000378:metabolism*; D012984:Software
chemical_list: D010446:Peptide Fragments; D057786:Peptidomimetics; D011506:Proteins
keywords: Computational design; Inhibitor design; Peptidomimetics; Protein–protein interactions