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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/4876149
- author
- Andrejic, Milica
; Ryde, Ulf
LU
; Mata, Ricardo A.
and Söderhjelm, Pär
LU
- organization
- publishing date
- 2014
- 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 Inc.
- external identifiers
-
- wos:000343801200012
- scopus:84941114007
- pmid:25262989
- ISSN
- 1439-7641
- DOI
- 10.1002/cphc.201402379
- language
- English
- LU publication?
- yes
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039), Biophysical Chemistry (LTH) (011001011)
- id
- 5fbd70ea-eb4d-4350-94f7-3c2f1c4fd9d8 (old id 4876149)
- date added to LUP
- 2016-04-01 10:57:33
- date last changed
- 2023-01-02 17:27:53
@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}},
keywords = {{cluster compounds; ligand binding; molecular fractionation; polarizable; force fields; quantum chemistry}},
language = {{eng}},
number = {{15}},
pages = {{3270--3281}},
publisher = {{John Wiley & Sons Inc.}},
series = {{ChemPhysChem}},
title = {{Coupled-Cluster Interaction Energies for 200-Atom Host-Guest Systems}},
url = {{http://dx.doi.org/10.1002/cphc.201402379}},
doi = {{10.1002/cphc.201402379}},
volume = {{15}},
year = {{2014}},
}