Performance of the M06-L density functional for a folded Tyr-Gly conformer

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14 Citations (Scopus)

Abstract

The M06-L density functional has been assessed for its ability to predict the correct structure of a Tyr-Gly conformer for which MP2/6-31+G(d) predicts a folded 'closed book' conformer, whereas a more open conformation is predicted by B3LYP/6-31+G(d). Potential energy profiles were determined by computing the energy for geometries optimised at various fixed values of a distance that controls the degree of foldedness of the structure. The M06-L/6-31G(d) and M06-L/6-31+G(d) methods yield excellent agreement with the reference df-LCCSD(T0)/aug-cc-pVTZ profile. Thus, M06-L manifests itself as a very promising method to investigate the potential energy surface of small peptides containing aromatic residues. (C) 2009 Elsevier B. V. All rights reserved.

Original languageEnglish
Pages (from-to)40-44
Number of pages5
JournalChemical Physics Letters
Volume485
Issue number1-3
DOIs
Publication statusPublished - 18 Jan 2010

Keywords

  • ELECTRON CORRELATION METHODS
  • MAIN-GROUP THERMOCHEMISTRY
  • SET SUPERPOSITION ERRORS
  • TRIPLES CORRECTION T
  • NONCOVALENT INTERACTIONS
  • FITTING APPROXIMATIONS
  • MP2 CALCULATIONS
  • LOCAL TREATMENT
  • BINDING-ENERGY
  • WATER CLUSTERS

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