title: STAAR: statistical analysis of aromatic rings.
abstract: The statistical analysis of aromatic rings program allows for an automated search for anion-π interactions between phenylalanine residues and carboxylic acid moieties of neighboring aspartic acid or glutamic acid residues in protein data bank (PDB) structures. The program is written in C++ and is available both as a standalone code and through a web implementation that allows users to upload and analyze biomolecular structures in PDB format. The program outputs lists of Phe/Glu or Phe/Asp pairs involved in potential anion-π interactions, together with geometrical (distance and angle between the Phe's center of mass and Glu or Asp's center of charge) and energetic (quantum mechanical Kitaura-Morokuma interaction energy between the residues) descriptions of each anion-π interaction. Application of the program on the latest content of the PDB shows that anion-π interactions are present in thousands of protein structures and can possess strong energies, as low as -8.72 kcal/mol.
authors.affiliation: Department of Electrical Engineering and Computer Science, University of Tennessee, Knoxville, Tennessee 37996, USA.
authors.forename: David D
authors.initials: DD
authors.lastname: Jenkins
authors.forename: Jason B
authors.initials: JB
authors.lastname: Harris
authors.forename: Elizabeth E
authors.initials: EE
authors.lastname: Howell
authors.forename: Robert J
authors.initials: RJ
authors.lastname: Hinde
authors.forename: Jerome
authors.initials: J
authors.lastname: Baudry
mesh_terms: D001224:Aspartic Acid / Q000737:chemistry*; D018698:Glutamic Acid / Q000737:chemistry*; D010649:Phenylalanine / Q000737:chemistry*; D011506:Proteins / Q000737:chemistry*; D011789:Quantum Theory; D012984:Software
chemical_list: D011506:Proteins; D001224:Aspartic Acid; D018698:Glutamic Acid; D010649:Phenylalanine