title: Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution.
abstract: High-level quantum chemical calculations have been carried out for biologically-relevant conformers of tetrapeptides. Our results indicate potential problems if the widely-applied MP2 approach is used in such situations with basis sets of insufficient size. Efficient alternatives are discussed.
authors: School of Chemistry, University of Sydney, Sydney, NSW 2006, Australia. lars.goerigk@chem.usyd.edu.au
authors: Lars
authors: L
authors: Goerigk
authors: Amir
authors: A
authors: Karton
authors: Jan M L
authors: JM
authors: Martin
authors: Leo
authors: L
authors: Radom
mesh_terms: D006860:Hydrogen Bonding; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D009842:Oligopeptides / Q000737:chemistry*; D011487:Protein Conformation; D011789:Quantum Theory
chemical_list: D009842:Oligopeptides