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Coupled-Cluster Interaction Energies for 200-Atom Host-Guest Systems

Andrejic, Milica; Ryde, Ulf LU ; Mata, Ricardo A. and Söderhjelm, Pär LU (2014) In ChemPhysChem 15(15). p.3270-3281
Abstract
We have developed a method to calculate interaction energies of large systems (such as host-guest or even protein-ligand systems) at the local coupled-cluster with singles, doubles, and perturbative triples level, and with extrapolation to the limit of a complete basis set. The method is based on the polarizable multipole interactions with supermolecular pairs molecular fractionation approach, which combines a pairwise quantum-mechanical evaluation of the short-range interactions with a polarizable multipole treatment of many-body effects. The method is tested for nine guest molecules binding to an octa-acid host (in total 198-207 atoms), as part of the SAMPL4 blind challenge. From the test calculations, the accuracy of the approach is... (More)
We have developed a method to calculate interaction energies of large systems (such as host-guest or even protein-ligand systems) at the local coupled-cluster with singles, doubles, and perturbative triples level, and with extrapolation to the limit of a complete basis set. The method is based on the polarizable multipole interactions with supermolecular pairs molecular fractionation approach, which combines a pairwise quantum-mechanical evaluation of the short-range interactions with a polarizable multipole treatment of many-body effects. The method is tested for nine guest molecules binding to an octa-acid host (in total 198-207 atoms), as part of the SAMPL4 blind challenge. From the test calculations, the accuracy of the approach is found to be 10 kJ mol(-1) or better. Comparison with dispersion-corrected density functional theory reveals that the latter underestimates the dispersion contribution for this type of system, which leads to a difference in the ranking of the ligands. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
cluster compounds, ligand binding, molecular fractionation, polarizable, force fields, quantum chemistry
in
ChemPhysChem
volume
15
issue
15
pages
3270 - 3281
publisher
John Wiley & Sons
external identifiers
  • wos:000343801200012
  • scopus:84941114007
ISSN
1439-7641
DOI
10.1002/cphc.201402379
language
English
LU publication?
yes
id
5fbd70ea-eb4d-4350-94f7-3c2f1c4fd9d8 (old id 4876149)
date added to LUP
2014-12-22 13:28:34
date last changed
2017-05-28 03:22:03
@article{5fbd70ea-eb4d-4350-94f7-3c2f1c4fd9d8,
  abstract     = {We have developed a method to calculate interaction energies of large systems (such as host-guest or even protein-ligand systems) at the local coupled-cluster with singles, doubles, and perturbative triples level, and with extrapolation to the limit of a complete basis set. The method is based on the polarizable multipole interactions with supermolecular pairs molecular fractionation approach, which combines a pairwise quantum-mechanical evaluation of the short-range interactions with a polarizable multipole treatment of many-body effects. The method is tested for nine guest molecules binding to an octa-acid host (in total 198-207 atoms), as part of the SAMPL4 blind challenge. From the test calculations, the accuracy of the approach is found to be 10 kJ mol(-1) or better. Comparison with dispersion-corrected density functional theory reveals that the latter underestimates the dispersion contribution for this type of system, which leads to a difference in the ranking of the ligands.},
  author       = {Andrejic, Milica and Ryde, Ulf and Mata, Ricardo A. and Söderhjelm, Pär},
  issn         = {1439-7641},
  keyword      = {cluster compounds,ligand binding,molecular fractionation,polarizable,force fields,quantum chemistry},
  language     = {eng},
  number       = {15},
  pages        = {3270--3281},
  publisher    = {John Wiley & Sons},
  series       = {ChemPhysChem},
  title        = {Coupled-Cluster Interaction Energies for 200-Atom Host-Guest Systems},
  url          = {http://dx.doi.org/10.1002/cphc.201402379},
  volume       = {15},
  year         = {2014},
}