title: Conformational preferences of gas-phase helices: experiment and theory struggle to agree: the seven-residue peptide Ac-Phe-(Ala)5-Lys-H+.
abstract: Peptide conformations: IR/UV double-resonance spectroscopy suggested relative energies for four peptide conformations (see figure). These results cannot be reproduced by any of 19 density functional methods.
authors.affiliation: Center for Computational Quantum Chemistry, University of Georgia, Athens, GA 30602, USA.
authors.forename: Yaoming
authors.initials: Y
authors.lastname: Xie
authors.forename: Henry F
authors.initials: HF
authors.lastname: Schaefer
authors.forename: Radu
authors.initials: R
authors.lastname: Silaghi-Dumitrescu
authors.forename: Bin
authors.initials: B
authors.lastname: Peng
authors.forename: Qian-shu
authors.initials: QS
authors.lastname: Li
authors.forename: Jaime A
authors.initials: JA
authors.lastname: Stearns
authors.forename: Thomas R
authors.initials: TR
authors.lastname: Rizzo
mesh_terms: D005740:Gases / Q000737:chemistry*; D006860:Hydrogen Bonding; D008968:Molecular Conformation; D009842:Oligopeptides / Q000737:chemistry*; D010455:Peptides / Q000737:chemistry*; D011487:Protein Conformation; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared / Q000379:methods*; D013056:Spectrophotometry, Ultraviolet / Q000379:methods*; D013816:Thermodynamics
chemical_list: D005740:Gases; D009842:Oligopeptides; D010455:Peptides