ub.xmlui.mirage2.page-structure.muninLogoub.xmlui.mirage2.page-structure.openResearchArchiveLogo
    • EnglishEnglish
    • norsknorsk
  • Velg spraaknorsk 
    • EnglishEnglish
    • norsknorsk
  • Administrasjon/UB
Vis innførsel 
  •   Hjem
  • Fakultet for naturvitenskap og teknologi
  • Institutt for kjemi
  • Artikler, rapporter og annet (kjemi)
  • Vis innførsel
  •   Hjem
  • Fakultet for naturvitenskap og teknologi
  • Institutt for kjemi
  • Artikler, rapporter og annet (kjemi)
  • Vis innførsel
JavaScript is disabled for your browser. Some features of this site may not work without it.

Averaged Solvent Embedding Potential Parameters for Multiscale Modeling of Molecular Properties

Permanent lenke
https://hdl.handle.net/10037/11239
DOI
https://doi.org/10.1021/acs.jctc.5b01000
Thumbnail
Åpne
article.pdf (4.279Mb)
Manuscript (PDF)
Dato
2016-03-03
Type
Journal article
Tidsskriftartikkel

Forfatter
Beerepoot, Maarten; Steindal, Arnfinn Hykkerud; List, Nanna Holmgaard; Kongsted, Jacob; Olsen, Jógvan Magnus Haugaard
Sammendrag
We derive and validate averaged solvent parameters for embedding potentials to be used in polarizable embedding quantum mechanics/molecular mechanics (QM/MM) molecular property calculations of solutes in organic solvents. The parameters are solvent-specific atom-centered partial charges and isotropic polarizabilities averaged over a large number of geometries of solvent molecules. The use of averaged parameters reduces the computational cost to obtain the embedding potential, which can otherwise be a rate-limiting step in calculations involving large environments. The parameters are evaluated by analyzing the quality of the resulting molecular electrostatic potentials with respect to full QM potentials. We show that a combination of geometry-specific parameters for solvent molecules close to the QM region and averaged parameters for solvent molecules further away allows for efficient polarizable embedding multiscale modeling without compromising the accuracy. The results are promising for the de- velopment of general embedding parameters for biomolecules, where the reduction in computational cost can be considerable.
Beskrivelse
Published version available in J. Chem. Theory Comput., 2016, 12 (4), pp 1684–1695.
Forlag
American Chemical Society
Sitering
Beerepoot MTP, Steindal AHS, List NH, Kongsted J, Olsen JMH. Averaged Solvent Embedding Potential Parameters for Multiscale Modeling of Molecular Properties. Journal of Chemical Theory and Computation. 2016;12(4):1684-1695
Metadata
Vis full innførsel
Samlinger
  • Artikler, rapporter og annet (kjemi) [565]

Bla

Bla i hele MuninEnheter og samlingerForfatterlisteTittelDatoBla i denne samlingenForfatterlisteTittelDato
Logg inn

Statistikk

Antall visninger
UiT

Munin bygger på DSpace

UiT Norges Arktiske Universitet
Universitetsbiblioteket
uit.no/ub - munin@ub.uit.no

Tilgjengelighetserklæring