Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution

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.

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2013-01, Vol.15 (19), p.7028-7031
Main Authors: GOERIGK, Lars, KARTON, Amir, MARTIN, Jan M. L, RADOM, Leo
Format: Article
Language:English
Subjects:
Biological and medical sciences
Conformational dynamics in molecular biology
Fundamental and applied biological sciences. Psychology
Hydrogen Bonding
Mathematical analysis
Models, Molecular
Molecular biophysics
Molecular Dynamics Simulation
Oligopeptides - chemistry
Physical chemistry
Protein Conformation
Quantum chemistry
Quantum Theory
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Summary: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.
ISSN:1463-9076
1463-9084
DOI:10.1039/c3cp00057e