How Accurate Can a Force Field Become? A Polarizable Multipole Model Combined with Fragment-wise Quantum-Mechanical Calculations
Söderhjelm, Pär LU and Ryde, Ulf LU
(2009)
In Journal of physical chemistry. A
113(3).
p.617-627
- Abstract
- A new method to accurately estimate the interaction energy between a large molecule and a smaller ligand
is presented. The method approximates the electrostatic and induction contributions classically by multipole
and polarizability expansions, but uses explicit quantum-mechanical fragment calculations for the remaining
(nonclassical) contributions, mainly dispersion and exchange repulsion. Thus, it represents a limit of how
accurate a force field can ever become for interaction energies if pairwise additivity of the nonclassical term
is assumed (e.g., all general-purpose force fields). The accuracy is tested by considering protein-ligand model
systems for which the true... (More) - A new method to accurately estimate the interaction energy between a large molecule and a smaller ligand
is presented. The method approximates the electrostatic and induction contributions classically by multipole
and polarizability expansions, but uses explicit quantum-mechanical fragment calculations for the remaining
(nonclassical) contributions, mainly dispersion and exchange repulsion. Thus, it represents a limit of how
accurate a force field can ever become for interaction energies if pairwise additivity of the nonclassical term
is assumed (e.g., all general-purpose force fields). The accuracy is tested by considering protein-ligand model
systems for which the true MP2/6-31G* interaction energies can be computed. The method is shown to be
more accurate than related fragmentation approaches. The remaining error (2-5 and ∼10 kJ/mol for neutral and charged ligands, respectively) can be decreased by including the polarizing effect from surrounding fragments in the quantum-mechanical calculations. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/1277140
- author
- Söderhjelm, Pär
LU
and Ryde, Ulf
LU
- organization
- publishing date
- 2009
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Journal of physical chemistry. A
- volume
- 113
- issue
- 3
- pages
- 617 - 627
- publisher
- The American Chemical Society (ACS)
- external identifiers
-
- wos:000262522300012
- scopus:60549094599
- pmid:19093829
- ISSN
- 1520-5215
- DOI
- 10.1021/jp8073514
- 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)
- id
- c68f67fe-1386-4f9f-886e-87931e12cd76 (old id 1277140)
- date added to LUP
- 2016-04-01 14:24:52
- date last changed
- 2025-04-04 15:27:07
@article{c68f67fe-1386-4f9f-886e-87931e12cd76,
abstract = {{A new method to accurately estimate the interaction energy between a large molecule and a smaller ligand <br/><br>
is presented. The method approximates the electrostatic and induction contributions classically by multipole <br/><br>
and polarizability expansions, but uses explicit quantum-mechanical fragment calculations for the remaining <br/><br>
(nonclassical) contributions, mainly dispersion and exchange repulsion. Thus, it represents a limit of how <br/><br>
accurate a force field can ever become for interaction energies if pairwise additivity of the nonclassical term <br/><br>
is assumed (e.g., all general-purpose force fields). The accuracy is tested by considering protein-ligand model <br/><br>
systems for which the true MP2/6-31G* interaction energies can be computed. The method is shown to be <br/><br>
more accurate than related fragmentation approaches. The remaining error (2-5 and ∼10 kJ/mol for neutral and charged ligands, respectively) can be decreased by including the polarizing effect from surrounding fragments in the quantum-mechanical calculations.}},
author = {{Söderhjelm, Pär and Ryde, Ulf}},
issn = {{1520-5215}},
language = {{eng}},
number = {{3}},
pages = {{617--627}},
publisher = {{The American Chemical Society (ACS)}},
series = {{Journal of physical chemistry. A}},
title = {{How Accurate Can a Force Field Become? A Polarizable Multipole Model Combined with Fragment-wise Quantum-Mechanical Calculations}},
url = {{https://lup.lub.lu.se/search/files/136745166/118_pmisp1.pdf}},
doi = {{10.1021/jp8073514}},
volume = {{113}},
year = {{2009}},
}