title: Conformational analysis of Ac-NPGQ-NH(2) and Ac-VPaH-NH(2) by vibrational circular dichroism spectroscopy combined with molecular dynamics and quantum chemical calculations.
abstract: Conformational properties of two potentially beta-turn forming peptides were determined using a strategy which combines MD simulations, IR and VCD spectroscopy and quantum chemical calculations. This strategy could be a useful alternative for solution conformational analysis of short flexible peptides and could help to identify VCD features which are as yet unknown.
authors.affiliation: Department of Biomedical Sciences, Creighton University Medical Center, 2500 California Plaza, Omaha NE 68131, USA.
authors.forename: Attila
authors.initials: A
authors.lastname: Borics
authors.forename: Richard F
authors.initials: RF
authors.lastname: Murphy
authors.forename: Sándor
authors.initials: S
authors.lastname: Lovas
mesh_terms: D002942:Circular Dichroism; D003198:Computer Simulation; D009842:Oligopeptides / Q000737:chemistry*; D011487:Protein Conformation / Q000187:drug effects; D017433:Protein Structure, Secondary; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared
chemical_list: D009842:Oligopeptides; C521087:acetyl-asparagyl-prolyl-glycyl-glutaminamide; C521088:acetyl-valyl-prolyl-alanyl-histidinamide