Journal article
Comparative study of commonly used molecular dynamics force fields for modeling organic monolayers on water
The Journal of Physical Chemistry B, Vol.115(14), pp.3964-3971
2011
Abstract
This study compares the performance of the all-atom molecular dynamics force fields OPLS-AA and COMPASS, and the united-atom GROMOS96 ff53a6 force field, for organic monolayers at aqueous interfaces, as a function of surface density, temperature, and system size. Where possible, comparison with experimental data was undertaken and used to scrutinize the performance of each force field. We find close agreement between the all-atom force fields (OPLS and COMPASS) and experiment for the description of organic monolayers on water. However, the united-atom force field 53a6 tends to exhibit poorer agreement than the all-atom force fields
Details
- Title
- Comparative study of commonly used molecular dynamics force fields for modeling organic monolayers on water
- Authors/Creators
- M.B. Plazzer (Author/Creator)D.J. Henry (Author/Creator)G. Yiapanis (Author/Creator)I. Yarovsky (Author/Creator)
- Publication Details
- The Journal of Physical Chemistry B, Vol.115(14), pp.3964-3971
- Publisher
- American Chemical Society
- Identifiers
- 991005542763207891
- Copyright
- © 2011 American Chemical Society
- Murdoch Affiliation
- Murdoch University
- Language
- English
- Resource Type
- Journal article
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- Citation topics
- 2 Chemistry
- 2.190 Surfactants, Lipid Bilayers & Antimicrobial Peptides
- 2.190.254 Lipid Membranes
- Web Of Science research areas
- Chemistry, Physical
- ESI research areas
- Chemistry