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

Jie Cao; Tanja van Mourik

doi:10.1016/j.cplett.2009.12.029

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

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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 language	English
Pages (from-to)	40-44
Number of pages	5
Journal	Chemical Physics Letters
Volume	485
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2009.12.029
Publication status	Published - 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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title = "Performance of the M06-L density functional for a folded Tyr-Gly conformer",

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.",

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",

author = "Jie Cao and {van Mourik}, Tanja",

year = "2010",

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doi = "10.1016/j.cplett.2009.12.029",

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AU - Cao, Jie

AU - van Mourik, Tanja

PY - 2010/1/18

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N2 - 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.

AB - 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.

KW - ELECTRON CORRELATION METHODS

KW - MAIN-GROUP THERMOCHEMISTRY

KW - SET SUPERPOSITION ERRORS

KW - TRIPLES CORRECTION T

KW - NONCOVALENT INTERACTIONS

KW - FITTING APPROXIMATIONS

KW - MP2 CALCULATIONS

KW - LOCAL TREATMENT

KW - BINDING-ENERGY

KW - WATER CLUSTERS

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DO - 10.1016/j.cplett.2009.12.029

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SP - 40

EP - 44

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

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

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Keywords

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